NP-MRD: Showing NP-Card for (2s)-1-(1h-indol-3-yl)-5-methyl-3-oxohexan-2-yl 2-aminobenzoate (NP0309183)

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Record Information

Version

1.0

Created at

2022-09-11 03:35:42 UTC

Updated at

2022-09-11 03:35:42 UTC

NP-MRD ID

NP0309183

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-1-(1h-indol-3-yl)-5-methyl-3-oxohexan-2-yl 2-aminobenzoate

Description

(2S)-1-(1H-indol-3-yl)-5-methyl-3-oxohexan-2-yl 2-aminobenzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. (2s)-1-(1h-indol-3-yl)-5-methyl-3-oxohexan-2-yl 2-aminobenzoate is found in Clostridium beijerinckii. Based on a literature review very few articles have been published on (2S)-1-(1H-indol-3-yl)-5-methyl-3-oxohexan-2-yl 2-aminobenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112205362D          

 27 29  0  0  1  0            999 V2000
    1.6247   -3.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6247   -2.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102   -1.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3391   -1.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536   -2.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536   -3.1872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7681   -1.9497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7681   -1.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536   -0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999   -1.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479   -0.4347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    0.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055    1.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2645    1.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674    0.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4825   -2.3622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970   -1.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9115   -2.3622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970   -1.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4825   -0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4825    0.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970    0.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9115    0.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9115   -0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6260   -1.1247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  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  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  9 17  1  0  0  0  0
 12 17  1  0  0  0  0
  7 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
   -1.4118    5.1626    0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4900    3.9987    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8791    4.4488    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5387    3.0571    1.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3371    1.9014    1.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939    1.7216    2.2565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494    0.8902    0.4798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2854    0.2877    0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7480   -0.7360   -0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3350   -1.0198   -1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0670   -2.0393   -1.8707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9485   -2.4314   -0.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9144   -3.4209   -0.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6854   -3.5950    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5093   -2.7869    1.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5435   -1.8090    1.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7734   -1.6327    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0040   -0.1570    0.5206 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9499   -0.3100   -0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8937    0.5312   -1.4076 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179   -1.3874   -0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329   -2.2977    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8181   -3.3471    0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7630   -3.4730   -0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7622   -2.5657   -1.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8562   -1.5190   -1.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9058   -0.5977   -2.5490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9255    5.8827    1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3194    4.8024    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7208    5.6874   -0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479    3.4779   -0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561    5.5438   -0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370    3.9720   -0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5742    4.2496    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6257    2.8049    1.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039    3.6567    2.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1055    1.4635   -0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832    1.0579    0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2552   -0.2051    1.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5461   -0.4886   -1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9528   -2.4528   -2.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0247   -4.0296   -1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4400   -4.3630    0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1277   -2.9331    2.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4238   -1.1867    2.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984   -2.2320    1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7872   -4.0424    1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4563   -4.3000   -0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5176   -2.6742   -2.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1943    0.3881   -2.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574   -0.9532   -3.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  7 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 17  9  1  0
 26 21  1  0
 17 12  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  7 37  1  6
  8 38  1  0
  8 39  1  0
 10 40  1  0
 11 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 27 50  1  0
 27 51  1  0
M  END


  Mrv1652309112205362D          

 27 29  0  0  1  0            999 V2000
    1.6247   -3.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6247   -2.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102   -1.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3391   -1.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536   -2.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536   -3.1872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7681   -1.9497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7681   -1.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536   -0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999   -1.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479   -0.4347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    0.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055    1.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2645    1.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674    0.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4825   -2.3622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970   -1.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9115   -2.3622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970   -1.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4825   -0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4825    0.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970    0.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9115    0.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9115   -0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6260   -1.1247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  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  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  9 17  1  0  0  0  0
 12 17  1  0  0  0  0
  7 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0309183

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(=O)[C@H](CC1=CNC2=CC=CC=C12)OC(=O)C1=CC=CC=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2O3/c1-14(2)11-20(25)21(27-22(26)17-8-3-5-9-18(17)23)12-15-13-24-19-10-6-4-7-16(15)19/h3-10,13-14,21,24H,11-12,23H2,1-2H3/t21-/m0/s1

> <INCHI_KEY>
WCAQCYOIPCQNJY-NRFANRHFSA-N

> <FORMULA>
C22H24N2O3

> <MOLECULAR_WEIGHT>
364.445

> <EXACT_MASS>
364.178692641

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
38.64416354380222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-(1H-indol-3-yl)-5-methyl-3-oxohexan-2-yl 2-aminobenzoate

> <JCHEM_LOGP>
5.361381868333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.961447297074834

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.971893067404519

> <JCHEM_PKA_STRONGEST_BASIC>
2.19790556017554

> <JCHEM_POLAR_SURFACE_AREA>
85.18

> <JCHEM_REFRACTIVITY>
106.39529999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-(1H-indol-3-yl)-5-methyl-3-oxohexan-2-yl 2-aminobenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       3.033  -5.950   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.033  -4.410   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.699  -3.640   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.366  -3.640   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.700  -4.410   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.700  -5.950   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.034  -3.640   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.034  -2.100   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.700  -1.330   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.293  -1.956   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       3.263  -0.811   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       4.033   0.522   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.557   1.987   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.587   3.131   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.094   2.811   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.570   1.346   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.539   0.202   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.367  -4.410   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.701  -3.640   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.035  -4.410   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.701  -2.100   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.367  -1.330   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.367   0.210   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.701   0.980   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.035   0.210   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.035  -1.330   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      12.368  -2.100   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   18                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16    9   12                                                  
CONECT   18    7   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

View in JSmol

Synonyms

Value	Source
(2S)-1-(1H-indol-3-yl)-5-Methyl-3-oxohexan-2-yl 2-aminobenzoic acid	Generator

Chemical Formula

C₂₂H₂₄N₂O₃

Average Mass

364.4450 Da

Monoisotopic Mass

364.17869 Da

IUPAC Name

(2S)-1-(1H-indol-3-yl)-5-methyl-3-oxohexan-2-yl 2-aminobenzoate

Traditional Name

(2S)-1-(1H-indol-3-yl)-5-methyl-3-oxohexan-2-yl 2-aminobenzoate

CAS Registry Number

Not Available

SMILES

CC(C)CC(=O)[C@H](CC1=CNC2=CC=CC=C12)OC(=O)C1=CC=CC=C1N

InChI Identifier

InChI=1S/C22H24N2O3/c1-14(2)11-20(25)21(27-22(26)17-8-3-5-9-18(17)23)12-15-13-24-19-10-6-4-7-16(15)19/h3-10,13-14,21,24H,11-12,23H2,1-2H3/t21-/m0/s1

InChI Key

WCAQCYOIPCQNJY-NRFANRHFSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Clostridium beijerinckii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

3-alkylindole
Benzoate ester
Aminobenzoic acid or derivatives
Indole or derivatives
Indole
Aniline or substituted anilines
Benzoyl
Substituted pyrrole
Heteroaromatic compound
Vinylogous amide
Pyrrole
Ketone
Carboxylic acid ester
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	5.36	ChemAxon
pKa (Strongest Acidic)	15.97	ChemAxon
pKa (Strongest Basic)	2.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.18 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	106.4 m³·mol⁻¹	ChemAxon
Polarizability	38.64 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146682342

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-1-(1h-indol-3-yl)-5-methyl-3-oxohexan-2-yl 2-aminobenzoate (NP0309183)

MOL for NP0309183 ((2s)-1-(1h-indol-3-yl)-5-methyl-3-oxohexan-2-yl 2-aminobenzoate)

3D MOL for NP0309183 ((2s)-1-(1h-indol-3-yl)-5-methyl-3-oxohexan-2-yl 2-aminobenzoate)

3D SDF for NP0309183 ((2s)-1-(1h-indol-3-yl)-5-methyl-3-oxohexan-2-yl 2-aminobenzoate)

3D-SDF for NP0309183 ((2s)-1-(1h-indol-3-yl)-5-methyl-3-oxohexan-2-yl 2-aminobenzoate)

PDB for NP0309183 ((2s)-1-(1h-indol-3-yl)-5-methyl-3-oxohexan-2-yl 2-aminobenzoate)

3D PDB for NP0309183 ((2s)-1-(1h-indol-3-yl)-5-methyl-3-oxohexan-2-yl 2-aminobenzoate)

SMILES for NP0309183 ((2s)-1-(1h-indol-3-yl)-5-methyl-3-oxohexan-2-yl 2-aminobenzoate)

INCHI for NP0309183 ((2s)-1-(1h-indol-3-yl)-5-methyl-3-oxohexan-2-yl 2-aminobenzoate)

Structure for NP0309183 ((2s)-1-(1h-indol-3-yl)-5-methyl-3-oxohexan-2-yl 2-aminobenzoate)

3D Structure for NP0309183 ((2s)-1-(1h-indol-3-yl)-5-methyl-3-oxohexan-2-yl 2-aminobenzoate)