Np mrd loader

Showing NP-Card for Glycylleucine (NP0000184)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version1.0
Created at2005-11-16 15:48:42 UTC
Updated at2020-11-24 22:13:30 UTC
NP-MRD IDNP0000184
Secondary Accession NumbersNone
Natural Product Identification
Common NameGlycylleucine
DescriptionGlycyl-l-leucine is a dipeptide that appears to be a common substrate for glycyl-leucine dipeptidase. It belongs to the family of Peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0000184 (Glycylleucine)


  Mrv1652305271900142D          

 13 12  0  0  0  0            999 V2000
 2498.5185 2498.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2498.5185 2498.9319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2326 2499.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9467 2498.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.6607 2499.3431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2326 2500.1677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8046 2497.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.0905 2498.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.3765 2497.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.0905 2498.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2326 2497.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9467 2498.1074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2326 2496.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
Download

3D MOL for NP0000184 (Glycylleucine)

HMDB0000759
     RDKit          3D
Glycylleucine
 29 28  0  0  0  0  0  0  0  0999 V2000
   -3.0409   -1.7361    0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2808   -0.5752   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0417    0.6714    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561   -0.6019    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0741    0.4095   -0.2391 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4293    0.1902    0.3446 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5497   -0.0175   -0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651   -0.0109   -1.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9090   -0.2392    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409   -0.4192   -1.0741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2783    1.7725    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0745    2.1622    1.3467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9766    2.6966   -0.5647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9941   -2.6451   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029   -1.8921    1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1082   -1.4666    0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3850   -0.6836   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2673    1.3384   -0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4878    1.1927    1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0128    0.3711    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8967   -0.5441    1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4464   -1.6266    0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1737    0.3721   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4946    0.1994    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2329    0.6458    0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9080   -1.0930    0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4624   -1.1857   -1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7897   -0.6478   -0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283    3.3627   -0.1676 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  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  5 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  6
  6 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 13 29  1  0
M  END
Download

3D SDF for NP0000184 (Glycylleucine)


  Mrv1652305271900142D          

 13 12  0  0  0  0            999 V2000
 2498.5185 2498.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2498.5185 2498.9319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2326 2499.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9467 2498.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.6607 2499.3431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2326 2500.1677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8046 2497.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.0905 2498.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.3765 2497.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.0905 2498.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2326 2497.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9467 2498.1074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2326 2496.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0000184

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@H](NC(=O)CN)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1

> <INCHI_KEY>
DKEXFJVMVGETOO-LURJTMIESA-N

> <FORMULA>
C8H16N2O3

> <MOLECULAR_WEIGHT>
188.2242

> <EXACT_MASS>
188.116092388

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.398615174950535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(2-aminoacetamido)-4-methylpentanoic acid

> <ALOGPS_LOGP>
-2.08

> <JCHEM_LOGP>
-2.6937570967300966

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.950194400372812

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.893318016063013

> <JCHEM_PKA_STRONGEST_BASIC>
8.139582890263707

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
46.9744

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glycyl-L-leucine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0000184 (Glycylleucine)

HMDB0000759
     RDKit          3D
Glycylleucine
 29 28  0  0  0  0  0  0  0  0999 V2000
   -3.0409   -1.7361    0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2808   -0.5752   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0417    0.6714    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561   -0.6019    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0741    0.4095   -0.2391 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4293    0.1902    0.3446 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5497   -0.0175   -0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3651   -0.0109   -1.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9090   -0.2392    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409   -0.4192   -1.0741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2783    1.7725    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0745    2.1622    1.3467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9766    2.6966   -0.5647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9941   -2.6451   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029   -1.8921    1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1082   -1.4666    0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3850   -0.6836   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2673    1.3384   -0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4878    1.1927    1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0128    0.3711    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8967   -0.5441    1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4464   -1.6266    0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1737    0.3721   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4946    0.1994    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2329    0.6458    0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9080   -1.0930    0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4624   -1.1857   -1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7897   -0.6478   -0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283    3.3627   -0.1676 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  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  5 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  6
  6 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 13 29  1  0
M  END
Download

PDB for NP0000184 (Glycylleucine)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0    4663.9014663.134   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    4663.9014664.673   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    4665.2344665.440   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    4666.5674664.673   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0    4667.9004665.440   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0    4665.2344666.980   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    4662.5694662.362   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    4661.2364663.134   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    4659.9034662.362   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    4661.2364664.673   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    4665.2344662.362   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0    4666.5674663.134   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    4665.2344660.823   0.000  0.00  0.00           O+0
CONECT    1    2    7   11                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3                                                            
CONECT    7    1    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    1   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
Download

3D PDB for NP0000184 (Glycylleucine)

COMPND    HMDB0000759
HETATM    1  C1  UNL     1      -3.041  -1.736   0.538  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.281  -0.575  -0.139  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.042   0.671   0.277  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.856  -0.602   0.318  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.074   0.409  -0.239  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.429   0.190   0.345  1.00  0.00           N  
HETATM    7  C6  UNL     1       2.550  -0.017  -0.496  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.365  -0.011  -1.752  1.00  0.00           O  
HETATM    9  C7  UNL     1       3.909  -0.239   0.002  1.00  0.00           C  
HETATM   10  N2  UNL     1       4.841  -0.419  -1.074  1.00  0.00           N  
HETATM   11  C8  UNL     1      -0.278   1.772   0.195  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.074   2.162   1.347  1.00  0.00           O  
HETATM   13  O3  UNL     1      -0.977   2.697  -0.565  1.00  0.00           O  
HETATM   14  H1  UNL     1      -2.994  -2.645  -0.095  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.603  -1.892   1.534  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.108  -1.467   0.681  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.385  -0.684  -1.226  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.267   1.338  -0.586  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.488   1.193   1.076  1.00  0.00           H  
HETATM   20  H7  UNL     1      -4.013   0.371   0.768  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.897  -0.544   1.442  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.446  -1.627   0.080  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.174   0.372  -1.340  1.00  0.00           H  
HETATM   24  H11 UNL     1       1.495   0.199   1.362  1.00  0.00           H  
HETATM   25  H12 UNL     1       4.233   0.646   0.590  1.00  0.00           H  
HETATM   26  H13 UNL     1       3.908  -1.093   0.710  1.00  0.00           H  
HETATM   27  H14 UNL     1       4.462  -1.186  -1.684  1.00  0.00           H  
HETATM   28  H15 UNL     1       5.790  -0.648  -0.753  1.00  0.00           H  
HETATM   29  H16 UNL     1      -1.628   3.363  -0.168  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    4   17
CONECT    3   18   19   20
CONECT    4    5   21   22
CONECT    5    6   11   23
CONECT    6    7   24
CONECT    7    8    8    9
CONECT    9   10   25   26
CONECT   10   27   28
CONECT   11   12   12   13
CONECT   13   29
END
Download

SMILES for NP0000184 (Glycylleucine)

CC(C)C[C@H](NC(=O)CN)C(O)=O
Download

INCHI for NP0000184 (Glycylleucine)

InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
Download
View in JSmol
Synonyms
ValueSource
G-LChEBI
GLChEBI
Gly-L-leuChEBI
Glycyl-L-leucineChEBI
Glycyl-leucineHMDB
N-Glycyl-L-leucineHMDB
LeucylglycineHMDB
Leu-glyHMDB
Glycylleucine, (D)-isomerHMDB
Gly-leuHMDB
g-L DipeptideHMDB
GL DipeptideHMDB
Glycine leucine dipeptideHMDB
Glycine-leucine dipeptideHMDB
N-GlycylleucineHMDB
NSC 83257HMDB
GlycylleucineChEBI
Chemical FormulaC8H16N2O3
Average Mass188.2242 Da
Monoisotopic Mass188.11609 Da
IUPAC Name(2S)-2-(2-aminoacetamido)-4-methylpentanoic acid
Traditional Nameglycyl-L-leucine
CAS Registry Number869-19-2
SMILES
CC(C)C[C@H](NC(=O)CN)C(O)=O
InChI Identifier
InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
InChI KeyDKEXFJVMVGETOO-LURJTMIESA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, simulated)Varshavi.d262021-07-29View Spectrum
Species
Species of Origin
Species NameSourceReference
Anas platyrhynchosFooDB
AnatidaeFooDB
Anser anserFooDB
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Bubalus bubalisFooDB
Capra aegagrus hircusFooDB
CervidaeFooDB
Cervus canadensisFooDB
ColumbaFooDB
ColumbidaeFooDB
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Gallus gallusFooDB
Homo sapiensLOTUS Database
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Ovis ariesFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Trypanosoma bruceiLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentPeptides
Alternative Parents
Substituents
  • Alpha peptide
  • Leucine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid or derivatives
  • Branched fatty acid
  • Methyl-branched fatty acid
  • Fatty acyl
  • Fatty acid
  • Amino acid or derivatives
  • Amino acid
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic oxide
  • Organic oxygen compound
  • Primary aliphatic amine
  • Amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organooxygen compound
  • Organopnictogen compound
  • Primary amine
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point233 - 235 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility15.2 g/LALOGPS
logP-2.1ALOGPS
logP-2.7ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)3.89ChemAxon
pKa (Strongest Basic)8.14ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area92.42 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity46.97 m³·mol⁻¹ChemAxon
Polarizability19.4 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0000759
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB022228
KNApSAcK IDNot Available
Chemspider ID83812
KEGG Compound IDC02155
BioCyc IDCPD-12312
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID5727
PubChem Compound92843
PDB IDNot Available
ChEBI ID73514
Good Scents IDNot Available
References
General References
  1. Thompson JA, Markey SP, Fennessey PV: Gas-chromatographic/mass-spectrometric identification and quantitation of tetronic and deoxytetronic acids in urine from normal adults and neonates. Clin Chem. 1975 Dec;21(13):1892-8. [PubMed:1192581 ]
  2. Smirnov KV, Syrykh GD, Legen'kov VI, Goland-Ruvinova LG, Medkova IL: [Digestive system status after prolonged space flights]. Kosm Biol Aviakosm Med. 1982 Mar-Apr;16(2):19-22. [PubMed:7070032 ]
  3. Mung D, Li L: Development of Chemical Isotope Labeling LC-MS for Milk Metabolomics: Comprehensive and Quantitative Profiling of the Amine/Phenol Submetabolome. Anal Chem. 2017 Apr 18;89(8):4435-4443. doi: 10.1021/acs.analchem.6b03737. Epub 2017 Mar 28. [PubMed:28306241 ]
  4. Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]
  5. Mung D, Li L: Applying quantitative metabolomics based on chemical isotope labeling LC-MS for detecting potential milk adulterant in human milk. Anal Chim Acta. 2018 Feb 25;1001:78-85. doi: 10.1016/j.aca.2017.11.019. Epub 2017 Nov 14. [PubMed:29291809 ]