NP-MRD: Showing NP-Card for N-acetyl-l-phenylalanyl-l-phenylalaninol (NP0004023)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2020-12-09 01:32:20 UTC

Updated at

2021-07-15 16:48:01 UTC

NP-MRD ID

NP0004023

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N-acetyl-l-phenylalanyl-l-phenylalaninol

Provided By

NPAtlas

Description

(2S)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-[(1-hydroxyethylidene)amino]-3-phenylpropanimidic acid belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. N-acetyl-l-phenylalanyl-l-phenylalaninol is found in Emericellopsis minima and Emericellopsis salmosynnemata. It was first documented in 1975 (PMID: 1184465). Based on a literature review very few articles have been published on (2S)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-[(1-hydroxyethylidene)amino]-3-phenylpropanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118033D          

 49 50  0  0  0  0            999 V2000
   -3.9177    3.5801   -2.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0728    3.2996   -0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7447    4.2816   -0.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773    1.9917   -0.6134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578    1.5963    0.5048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6618    0.7041    1.4001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1412   -0.5216    0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3318   -1.6359    0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7072   -2.8264    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280   -2.8988   -0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7262   -1.7943   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3415   -0.6321    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5909    0.9939    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4112    0.9134   -1.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4192    0.5089    0.8825 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310   -0.0670    0.3534 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7602   -1.5298    0.7242 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7812   -1.6253    2.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571    0.6906    0.7568 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0538    0.0522    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7819   -0.9074    0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9075   -1.4964    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2975   -1.0999   -0.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5945   -0.1471   -1.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4869    0.4124   -1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3202    4.6078   -2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7873    2.8615   -2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3517    3.3357   -2.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9872    1.2067   -1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6057    2.5091    1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1072    0.4430    2.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5513    1.2785    1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3635   -1.6247    1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0639   -3.6779    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1887   -3.8453   -0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6824   -1.8458   -1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9928    0.2304    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3090    0.5573    1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155   -0.0550   -0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675   -2.0000    0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8673   -2.0863    0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3356   -2.4817    2.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118    1.7334    0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571    0.6914    1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4740   -1.2134    1.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4831   -2.2516    0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1744   -1.5365   -1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8979    0.1626   -2.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478    1.1578   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 12  7  1  0  0  0  0
 25 20  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  1  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  END

     RDKit          3D

 49 50  0  0  0  0  0  0  0  0999 V2000
   -3.9177    3.5801   -2.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0728    3.2996   -0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7447    4.2816   -0.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773    1.9917   -0.6134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578    1.5963    0.5048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6618    0.7041    1.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1412   -0.5216    0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3318   -1.6359    0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7072   -2.8264    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280   -2.8988   -0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7262   -1.7943   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3415   -0.6321    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5909    0.9939    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4112    0.9134   -1.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4192    0.5089    0.8825 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310   -0.0670    0.3534 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7602   -1.5298    0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812   -1.6253    2.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571    0.6906    0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0538    0.0522    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7819   -0.9074    0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9075   -1.4964    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2975   -1.0999   -0.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5945   -0.1471   -1.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4869    0.4124   -1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3202    4.6078   -2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7873    2.8615   -2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3517    3.3357   -2.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9872    1.2067   -1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6057    2.5091    1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1072    0.4430    2.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5513    1.2785    1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3635   -1.6247    1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0639   -3.6779    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1887   -3.8453   -0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6824   -1.8458   -1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9928    0.2304    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3090    0.5573    1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155   -0.0550   -0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675   -2.0000    0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8673   -2.0863    0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3356   -2.4817    2.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118    1.7334    0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571    0.6914    1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4740   -1.2134    1.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4831   -2.2516    0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1744   -1.5365   -1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8979    0.1626   -2.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478    1.1578   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 12  7  1  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  1
  6 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 15 38  1  0
 16 39  1  6
 17 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
M  END


  Mrv1652306242118033D          

 49 50  0  0  0  0            999 V2000
   -3.9177    3.5801   -2.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0728    3.2996   -0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7447    4.2816   -0.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773    1.9917   -0.6134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578    1.5963    0.5048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6618    0.7041    1.4001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1412   -0.5216    0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3318   -1.6359    0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7072   -2.8264    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280   -2.8988   -0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7262   -1.7943   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3415   -0.6321    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5909    0.9939    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4112    0.9134   -1.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4192    0.5089    0.8825 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310   -0.0670    0.3534 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7602   -1.5298    0.7242 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7812   -1.6253    2.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571    0.6906    0.7568 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0538    0.0522    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7819   -0.9074    0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9075   -1.4964    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2975   -1.0999   -0.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5945   -0.1471   -1.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4869    0.4124   -1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3202    4.6078   -2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7873    2.8615   -2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3517    3.3357   -2.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9872    1.2067   -1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6057    2.5091    1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1072    0.4430    2.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5513    1.2785    1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3635   -1.6247    1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0639   -3.6779    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1887   -3.8453   -0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6824   -1.8458   -1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9928    0.2304    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3090    0.5573    1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155   -0.0550   -0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675   -2.0000    0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8673   -2.0863    0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3356   -2.4817    2.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118    1.7334    0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571    0.6914    1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4740   -1.2134    1.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4831   -2.2516    0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1744   -1.5365   -1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8979    0.1626   -2.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478    1.1578   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 12  7  1  0  0  0  0
 25 20  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  1  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  6  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004023

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O3/c1-15(24)21-19(13-17-10-6-3-7-11-17)20(25)22-18(14-23)12-16-8-4-2-5-9-16/h2-11,18-19,23H,12-14H2,1H3,(H,21,24)(H,22,25)/t18-,19-/m0/s1

> <INCHI_KEY>
QYCOUYBBIYYCBB-OALUTQOASA-N

> <FORMULA>
C20H24N2O3

> <MOLECULAR_WEIGHT>
340.423

> <EXACT_MASS>
340.178692641

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
37.20558297095377

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-acetamido-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-phenylpropanamide

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.695994488333333

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.166684969187617

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.87761814022695

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9435928731146919

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
96.60910000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-acetamido-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-phenylpropanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 49 50  0  0  0  0  0  0  0  0999 V2000
   -3.9177    3.5801   -2.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0728    3.2996   -0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7447    4.2816   -0.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773    1.9917   -0.6134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578    1.5963    0.5048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6618    0.7041    1.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1412   -0.5216    0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3318   -1.6359    0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7072   -2.8264    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280   -2.8988   -0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7262   -1.7943   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3415   -0.6321    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5909    0.9939    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4112    0.9134   -1.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4192    0.5089    0.8825 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310   -0.0670    0.3534 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7602   -1.5298    0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812   -1.6253    2.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571    0.6906    0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0538    0.0522    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7819   -0.9074    0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9075   -1.4964    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2975   -1.0999   -0.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5945   -0.1471   -1.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4869    0.4124   -1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3202    4.6078   -2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7873    2.8615   -2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3517    3.3357   -2.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9872    1.2067   -1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6057    2.5091    1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1072    0.4430    2.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5513    1.2785    1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3635   -1.6247    1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0639   -3.6779    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1887   -3.8453   -0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6824   -1.8458   -1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9928    0.2304    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3090    0.5573    1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155   -0.0550   -0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675   -2.0000    0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8673   -2.0863    0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3356   -2.4817    2.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118    1.7334    0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571    0.6914    1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4740   -1.2134    1.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4831   -2.2516    0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1744   -1.5365   -1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8979    0.1626   -2.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478    1.1578   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 12  7  1  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  1
  6 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 15 38  1  0
 16 39  1  6
 17 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.918   3.580  -2.081  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.073   3.300  -0.900  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.745   4.282  -0.193  0.00  0.00           O+0
HETATM    4  N   UNK     0      -2.677   1.992  -0.613  0.00  0.00           N+0
HETATM    5  C   UNK     0      -1.858   1.596   0.505  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.662   0.704   1.400  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.141  -0.522   0.745  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.332  -1.636   0.797  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.707  -2.826   0.207  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.928  -2.899  -0.452  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.726  -1.794  -0.501  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.341  -0.632   0.084  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.591   0.994   0.051  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.411   0.913  -1.212  0.00  0.00           O+0
HETATM   15  N   UNK     0       0.419   0.509   0.883  0.00  0.00           N+0
HETATM   16  C   UNK     0       1.631  -0.067   0.353  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.760  -1.530   0.724  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.781  -1.625   2.113  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.857   0.691   0.757  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.054   0.052   0.181  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.782  -0.907   0.840  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.907  -1.496   0.274  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.298  -1.100  -0.987  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.595  -0.147  -1.670  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.487   0.412  -1.077  0.00  0.00           C+0
HETATM   26  H   UNK     0      -4.320   4.608  -2.091  0.00  0.00           H+0
HETATM   27  H   UNK     0      -4.787   2.861  -2.024  0.00  0.00           H+0
HETATM   28  H   UNK     0      -3.352   3.336  -2.997  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.987   1.207  -1.248  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.606   2.509   1.083  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.107   0.443   2.328  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.551   1.278   1.731  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.363  -1.625   1.304  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.064  -3.678   0.260  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.189  -3.845  -0.901  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.682  -1.846  -1.016  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.993   0.230   0.031  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.309   0.557   1.908  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.615  -0.055  -0.777  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.668  -2.000   0.319  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.867  -2.086   0.357  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.336  -2.482   2.387  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.812   1.733   0.380  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.957   0.691   1.871  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.474  -1.213   1.827  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.483  -2.252   0.789  0.00  0.00           H+0
HETATM   47  H   UNK     0       7.174  -1.537  -1.468  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.898   0.163  -2.654  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.948   1.158  -1.628  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   29                                                  
CONECT    5    4    6   13   30                                             
CONECT    6    5    7   31   32                                             
CONECT    7    6    8   12                                                  
CONECT    8    7    9   33                                                  
CONECT    9    8   10   34                                                  
CONECT   10    9   11   35                                                  
CONECT   11   10   12   36                                                  
CONECT   12   11    7   37                                                  
CONECT   13    5   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   38                                                  
CONECT   16   15   17   19   39                                             
CONECT   17   16   18   40   41                                             
CONECT   18   17   42                                                       
CONECT   19   16   20   43   44                                             
CONECT   20   19   21   25                                                  
CONECT   21   20   22   45                                                  
CONECT   22   21   23   46                                                  
CONECT   23   22   24   47                                                  
CONECT   24   23   25   48                                                  
CONECT   25   24   20   49                                                  
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    4                                                            
CONECT   30    5                                                            
CONECT   31    6                                                            
CONECT   32    6                                                            
CONECT   33    8                                                            
CONECT   34    9                                                            
CONECT   35   10                                                            
CONECT   36   11                                                            
CONECT   37   12                                                            
CONECT   38   15                                                            
CONECT   39   16                                                            
CONECT   40   17                                                            
CONECT   41   17                                                            
CONECT   42   18                                                            
CONECT   43   19                                                            
CONECT   44   19                                                            
CONECT   45   21                                                            
CONECT   46   22                                                            
CONECT   47   23                                                            
CONECT   48   24                                                            
CONECT   49   25                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  100    0
END

RDKit          3D

49 50  0  0  0  0  0  0  0  0999 V2000
   -3.9177    3.5801   -2.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0728    3.2996   -0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7447    4.2816   -0.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773    1.9917   -0.6134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578    1.5963    0.5048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6618    0.7041    1.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1412   -0.5216    0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3318   -1.6359    0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7072   -2.8264    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280   -2.8988   -0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7262   -1.7943   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3415   -0.6321    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5909    0.9939    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4112    0.9134   -1.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4192    0.5089    0.8825 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310   -0.0670    0.3534 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7602   -1.5298    0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812   -1.6253    2.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571    0.6906    0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0538    0.0522    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7819   -0.9074    0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9075   -1.4964    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2975   -1.0999   -0.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5945   -0.1471   -1.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4869    0.4124   -1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3202    4.6078   -2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7873    2.8615   -2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3517    3.3357   -2.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9872    1.2067   -1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6057    2.5091    1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1072    0.4430    2.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5513    1.2785    1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3635   -1.6247    1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0639   -3.6779    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1887   -3.8453   -0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6824   -1.8458   -1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9928    0.2304    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3090    0.5573    1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155   -0.0550   -0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675   -2.0000    0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8673   -2.0863    0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3356   -2.4817    2.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118    1.7334    0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571    0.6914    1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4740   -1.2134    1.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4831   -2.2516    0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1744   -1.5365   -1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8979    0.1626   -2.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478    1.1578   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 12  7  1  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  1
  6 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 15 38  1  0
 16 39  1  6
 17 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-N-[(2S)-1-Hydroxy-3-phenylpropan-2-yl]-2-[(1-hydroxyethylidene)amino]-3-phenylpropanimidate	Generator
N-Acetyl-L-phenylalanyl-L-phenylalanine alcohol	MeSH
N-Acetyl-phe-phe alcohol	MeSH
N-Acetylphenylalanylphenylalanine alcohol	MeSH

Chemical Formula

C₂₀H₂₄N₂O₃

Average Mass

340.4230 Da

Monoisotopic Mass

340.17869 Da

IUPAC Name

(2S)-2-acetamido-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-phenylpropanamide

Traditional Name

(2S)-2-acetamido-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-phenylpropanamide

CAS Registry Number

Not Available

SMILES

CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H](CO)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C20H24N2O3/c1-15(24)21-19(13-17-10-6-3-7-11-17)20(25)22-18(14-23)12-16-8-4-2-5-9-16/h2-11,18-19,23H,12-14H2,1H3,(H,21,24)(H,22,25)/t18-,19-/m0/s1

InChI Key

QYCOUYBBIYYCBB-OALUTQOASA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Emericellopsis minima	LOTUS Database	35616633
Emericellopsis salmosynnemata	NPAtlas	1184465

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Phenylalanine and derivatives

Alternative Parents

Substituents

Phenylalanine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Amphetamine or derivatives
Monocyclic benzene moiety
Fatty amide
Fatty acyl
Benzenoid
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Alcohol
Organooxygen compound
Organonitrogen compound
Primary alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.72	ALOGPS
logP	1.7	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	12.88	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	78.43 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	96.61 m³·mol⁻¹	ChemAxon
Polarizability	37.21 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA014898

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

166255

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

191448

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Argoudelis AD, Mizsak SA, Baczynskyj L: N-acetyl-L-phenylalanyl-L-phenylalaninol a metabolite of Emericellopsis salmosynnemata. J Antibiot (Tokyo). 1975 Oct;28(10):733-6. doi: 10.7164/antibiotics.28.733. [PubMed:1184465 ]

Showing NP-Card for N-acetyl-l-phenylalanyl-l-phenylalaninol (NP0004023)

MOL for NP0004023 (N-acetyl-l-phenylalanyl-l-phenylalaninol)

3D MOL for NP0004023 (N-acetyl-l-phenylalanyl-l-phenylalaninol)

3D SDF for NP0004023 (N-acetyl-l-phenylalanyl-l-phenylalaninol)

3D-SDF for NP0004023 (N-acetyl-l-phenylalanyl-l-phenylalaninol)

PDB for NP0004023 (N-acetyl-l-phenylalanyl-l-phenylalaninol)

3D PDB for NP0004023 (N-acetyl-l-phenylalanyl-l-phenylalaninol)

SMILES for NP0004023 (N-acetyl-l-phenylalanyl-l-phenylalaninol)

INCHI for NP0004023 (N-acetyl-l-phenylalanyl-l-phenylalaninol)

Structure for NP0004023 (N-acetyl-l-phenylalanyl-l-phenylalaninol)

3D Structure for NP0004023 (N-acetyl-l-phenylalanyl-l-phenylalaninol)