NP-MRD: Showing NP-Card for (2s)-2-({hydroxy[(4s)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-[(hydroxymethylidene)amino]hexanoic acid (NP0158440)

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Record Information

Version

2.0

Created at

2022-09-02 16:01:41 UTC

Updated at

2022-09-02 16:01:42 UTC

NP-MRD ID

NP0158440

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-({hydroxy[(4s)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-[(hydroxymethylidene)amino]hexanoic acid

Description

CHEMBL2062962 belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom. Based on a literature review very few articles have been published on CHEMBL2062962.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022218012D          

 26 27  0  0  1  0            999 V2000
    1.0468   -3.3581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -3.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757   -3.3581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4757   -5.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1902   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9047   -5.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6191   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336   -5.0081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336   -5.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481   -6.2456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468   -5.0081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323   -3.7706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822   -5.0081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4684   -5.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2754   -6.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6879   -5.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083   -5.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933   -5.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8137   -5.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1493   -5.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6644   -4.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439   -4.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3590   -3.7783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1358   -4.6725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0  0  0  0
  6  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  4  0  0  0
  4 12  1  6  0  0  0
 12 13  2  0  0  0  0
 13 14  1  4  0  0  0
 15 13  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 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
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 26  2  0  0  0  0
 15 26  1  0  0  0  0
M  END

     RDKit          3D

 47 48  0  0  0  0  0  0  0  0999 V2000
    4.1395    1.4860    0.7238 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    1.7409    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0512    3.0123   -0.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9278    0.8661   -0.0136 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6039    0.1509   -1.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   -0.8810   -1.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7267   -0.7589   -2.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9385   -0.3008   -1.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3066   -1.0516   -0.6079 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5003   -0.9894   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7643   -1.7447    1.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7299    1.8092    0.1700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2926    1.2689    0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803   -0.0603    1.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5055    2.0644    0.9268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8406    2.0823    2.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6396    0.9183    2.4994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2797    0.6991    1.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4839   -0.1306    1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0938   -0.7871    2.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2200   -1.5640    1.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7706   -1.7085    0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1585   -1.0500   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0266   -0.2695   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4044    0.3952   -1.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6532    1.3387    0.3888 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6198    3.1164   -1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8941    0.1915    0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086    0.9719   -2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5207   -0.2700   -1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7069   -1.4073   -2.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4664   -1.7651   -1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0058   -1.7974   -2.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5973   -0.1884   -3.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    0.7630   -1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8629   -0.4969   -2.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2775   -0.3820   -0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5112   -1.4695    1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1280   -0.6127    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4989    3.0566    0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5180    2.9540    2.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    2.0602    3.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6558   -0.6720    3.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6804   -2.0698    2.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6496   -2.3088    0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5843   -1.1595   -1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7251    0.3559   -2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 10  9  2  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 26  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
  4  2  1  0
  2  3  1  0
  2  1  2  0
 26 15  1  0
 24 19  1  0
 11 38  1  0
 10 37  1  0
  8 35  1  0
  8 36  1  0
  7 33  1  0
  7 34  1  0
  6 31  1  0
  6 32  1  0
  5 29  1  0
  5 30  1  0
  4 28  1  1
 14 39  1  0
 15 40  1  6
 16 41  1  0
 16 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 25 47  1  0
  3 27  1  0
M  END


  Mrv1652309022218012D          

 26 27  0  0  1  0            999 V2000
    1.0468   -3.3581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -3.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757   -3.3581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4757   -5.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1902   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9047   -5.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6191   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336   -5.0081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336   -5.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481   -6.2456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468   -5.0081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323   -3.7706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822   -5.0081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4684   -5.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2754   -6.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6879   -5.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083   -5.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933   -5.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8137   -5.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1493   -5.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6644   -4.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439   -4.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3590   -3.7783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1358   -4.6725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0  0  0  0
  6  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  4  0  0  0
  4 12  1  6  0  0  0
 12 13  2  0  0  0  0
 13 14  1  4  0  0  0
 15 13  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 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
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 26  2  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0158440

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC=NCCCC[C@H](N=C(O)[C@@H]1COC(=N1)C1=CC=CC=C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H21N3O6/c21-10-18-8-4-3-6-12(17(24)25)19-15(23)13-9-26-16(20-13)11-5-1-2-7-14(11)22/h1-2,5,7,10,12-13,22H,3-4,6,8-9H2,(H,18,21)(H,19,23)(H,24,25)/t12-,13-/m0/s1

> <INCHI_KEY>
AORLEWGZMFBGQF-STQMWFEESA-N

> <FORMULA>
C17H21N3O6

> <MOLECULAR_WEIGHT>
363.37

> <EXACT_MASS>
363.143035408

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
36.41370683448527

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-({hydroxy[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-[(hydroxymethylidene)amino]hexanoic acid

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
-0.14307709640341926

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.9927629545960737

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.9974214620126673

> <JCHEM_PKA_STRONGEST_BASIC>
12.400337058659817

> <JCHEM_POLAR_SURFACE_AREA>
144.3

> <JCHEM_REFRACTIVITY>
91.75410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({hydroxy[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-[(hydroxymethylidene)amino]hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  O   UNK     0       1.954  -6.268   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.288  -7.038   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.621  -6.268   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.288  -8.578   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.621  -9.348   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.955  -8.578   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.289  -9.348   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.622  -8.578   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       9.956  -9.348   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       9.956 -10.888   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.290 -11.658   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       1.954  -9.348   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.620  -8.578   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.620  -7.038   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.713  -9.348   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.874 -10.880   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.381 -11.200   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.151  -9.867   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.682  -9.706   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.587 -10.951   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.119 -10.790   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.745  -9.384   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.840  -8.138   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.309  -8.299   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.403  -7.053   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      -2.120  -8.722   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    4   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   26                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19   25                                                  
CONECT   25   24                                                            
CONECT   26   18   15                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₂₁N₃O₆

Average Mass

363.3700 Da

Monoisotopic Mass

363.14304 Da

IUPAC Name

(2S)-2-({hydroxy[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-[(hydroxymethylidene)amino]hexanoic acid

Traditional Name

(2S)-2-({hydroxy[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-[(hydroxymethylidene)amino]hexanoic acid

CAS Registry Number

Not Available

SMILES

OC=NCCCC[C@H](N=C(O)[C@@H]1COC(=N1)C1=CC=CC=C1O)C(O)=O

InChI Identifier

InChI=1S/C17H21N3O6/c21-10-18-8-4-3-6-12(17(24)25)19-15(23)13-9-26-16(20-13)11-5-1-2-7-14(11)22/h1-2,5,7,10,12-13,22H,3-4,6,8-9H2,(H,18,21)(H,19,23)(H,24,25)/t12-,13-/m0/s1

InChI Key

AORLEWGZMFBGQF-STQMWFEESA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-L-alpha-amino acids

Alternative Parents

Substituents

N-acyl-l-alpha-amino acid
Medium-chain fatty acid
Amino fatty acid
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Heterocyclic fatty acid
Hydroxy fatty acid
Phenol
Monocyclic benzene moiety
Benzenoid
Fatty acid
Fatty acyl
Oxazoline
Carboxamide group
Secondary carboxylic acid amide
Oxacycle
Organic 1,3-dipolar compound
Monocarboxylic acid or derivatives
Carboxylic acid
Azacycle
Organoheterocyclic compound
Propargyl-type 1,3-dipolar organic compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.99	ALOGPS
logP	-0.14	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	-3	ChemAxon
pKa (Strongest Basic)	12.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	144.3 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	91.75 m³·mol⁻¹	ChemAxon
Polarizability	36.41 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28519151

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135520468

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-2-({hydroxy[(4s)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-[(hydroxymethylidene)amino]hexanoic acid (NP0158440)

MOL for NP0158440 ((2s)-2-({hydroxy[(4s)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-[(hydroxymethylidene)amino]hexanoic acid)

3D MOL for NP0158440 ((2s)-2-({hydroxy[(4s)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-[(hydroxymethylidene)amino]hexanoic acid)

3D SDF for NP0158440 ((2s)-2-({hydroxy[(4s)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-[(hydroxymethylidene)amino]hexanoic acid)

3D-SDF for NP0158440 ((2s)-2-({hydroxy[(4s)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-[(hydroxymethylidene)amino]hexanoic acid)

PDB for NP0158440 ((2s)-2-({hydroxy[(4s)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-[(hydroxymethylidene)amino]hexanoic acid)

3D PDB for NP0158440 ((2s)-2-({hydroxy[(4s)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-[(hydroxymethylidene)amino]hexanoic acid)

SMILES for NP0158440 ((2s)-2-({hydroxy[(4s)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-[(hydroxymethylidene)amino]hexanoic acid)

INCHI for NP0158440 ((2s)-2-({hydroxy[(4s)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-[(hydroxymethylidene)amino]hexanoic acid)

Structure for NP0158440 ((2s)-2-({hydroxy[(4s)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-[(hydroxymethylidene)amino]hexanoic acid)

3D Structure for NP0158440 ((2s)-2-({hydroxy[(4s)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-[(hydroxymethylidene)amino]hexanoic acid)