NP-MRD: Showing NP-Card for 2-[(1-hydroxy-3-phenylprop-2-en-1-ylidene)amino]-3-methyl-n-[2-methyl-1-(1,3-thiazol-2-yl)propyl]butanimidic acid (NP0252814)

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Record Information

Version

2.0

Created at

2022-09-07 16:27:50 UTC

Updated at

2022-09-07 16:27:50 UTC

NP-MRD ID

NP0252814

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(1-hydroxy-3-phenylprop-2-en-1-ylidene)amino]-3-methyl-n-[2-methyl-1-(1,3-thiazol-2-yl)propyl]butanimidic acid

Description

2-[(1-Hydroxy-3-phenylprop-2-en-1-ylidene)amino]-3-methyl-N-[2-methyl-1-(1,3-thiazol-2-yl)propyl]butanimidic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. 2-[(1-hydroxy-3-phenylprop-2-en-1-ylidene)amino]-3-methyl-n-[2-methyl-1-(1,3-thiazol-2-yl)propyl]butanimidic acid is found in Diplosoma virens. Based on a literature review very few articles have been published on 2-[(1-hydroxy-3-phenylprop-2-en-1-ylidene)amino]-3-methyl-N-[2-methyl-1-(1,3-thiazol-2-yl)propyl]butanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072218272D          

 27 28  0  0  0  0            999 V2000
   -4.8946    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946   -0.5973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091    0.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235   -0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235   -1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0380   -1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0380   -2.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7525   -3.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4669   -2.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4669   -1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7525   -1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -0.1848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -1.4223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -2.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837   -3.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387   -3.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637   -3.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4186   -3.1447    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -0.5973    0.0000 C   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
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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
 10 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  4  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
 20 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END

     RDKit          3D

 54 55  0  0  0  0  0  0  0  0999 V2000
   -0.5322   -1.3135    2.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031   -1.4902    0.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871   -2.2726    0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0528   -0.1902    0.0252 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5404   -0.2978   -1.2518 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024   -0.2819   -2.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259   -0.4924   -3.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8895   -0.0766   -1.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025    0.1281   -0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8458    0.3199   -0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605    0.3019   -1.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1170    0.4891   -1.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6134    0.7025    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6975    0.7211    1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3549    0.5385    0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3744    0.3375   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074    1.5234   -0.7523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2846   -0.3502    0.4750 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6866   -0.0101    0.4830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8879    1.4662    0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6947    2.2524   -0.1907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6706    3.5417    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7829    4.0126    0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0424    2.5652    1.4773 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3365   -0.6456   -0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8082   -0.3571   -0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1704   -2.1476   -0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888   -1.9171    2.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5636   -0.2368    2.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5761   -1.6818    2.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558   -2.1358    0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -3.3117    1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642   -2.2909   -0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0857   -1.8830    1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5783    0.5547    0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7475   -1.2352   -3.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868   -0.0995   -2.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161    0.1686    0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4478    0.1382   -2.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8312    0.4729   -1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6631    0.8525    0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0698    0.8887    2.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469    0.5561    1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9101    2.2554   -0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1802   -0.4055    1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3555    4.2145   -0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6239    5.0640    1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7830   -0.3051   -1.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609   -0.3075    0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0336    0.5379   -1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2880   -1.2134   -1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5837   -2.5505   -1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1537   -2.6781   -0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6657   -2.4256    0.3269 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
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  4 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 25  1  0
 25 26  1  0
 25 27  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 15 10  1  0
 24 20  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  1
  7 36  1  0
  8 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 17 44  1  0
 19 45  1  1
 25 48  1  0
 26 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
 27 54  1  0
 22 46  1  0
 23 47  1  0
M  END


  Mrv1652309072218272D          

 27 28  0  0  0  0            999 V2000
   -4.8946    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946   -0.5973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091    0.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235   -0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235   -1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0380   -1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0380   -2.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7525   -3.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4669   -2.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4669   -1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7525   -1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -0.1848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -1.4223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -2.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837   -3.1447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387   -3.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637   -3.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4186   -3.1447    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -0.5973    0.0000 C   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
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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
 10 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  4  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
 20 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0252814

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(N=C(O)C=CC1=CC=CC=C1)C(O)=NC(C(C)C)C1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N3O2S/c1-14(2)18(23-17(25)11-10-16-8-6-5-7-9-16)20(26)24-19(15(3)4)21-22-12-13-27-21/h5-15,18-19H,1-4H3,(H,23,25)(H,24,26)

> <INCHI_KEY>
DDJOYQHYIQZYQR-UHFFFAOYSA-N

> <FORMULA>
C21H27N3O2S

> <MOLECULAR_WEIGHT>
385.53

> <EXACT_MASS>
385.182398295

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
43.106291410420916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1-hydroxy-3-phenylprop-2-en-1-ylidene)amino]-3-methyl-N-[2-methyl-1-(1,3-thiazol-2-yl)propyl]butanimidic acid

> <JCHEM_LOGP>
4.834968917595424

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.111063391105369

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.427344502679826

> <JCHEM_PKA_STRONGEST_BASIC>
4.254394690813138

> <JCHEM_POLAR_SURFACE_AREA>
78.07000000000001

> <JCHEM_REFRACTIVITY>
109.7527

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1-hydroxy-3-phenylprop-2-en-1-ylidene)amino]-3-methyl-N-[2-methyl-1-(1,3-thiazol-2-yl)propyl]butanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.137   1.965   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.803   1.195   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.469   1.965   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.803  -0.345   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -9.137  -1.115   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0     -10.470  -0.345   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -10.470   1.195   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -11.804  -1.115   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.804  -2.655   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -13.138  -3.425   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -13.138  -4.965   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -14.471  -5.735   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -15.805  -4.965   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -15.805  -3.425   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -14.471  -2.655   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.469  -1.115   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.136  -0.345   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      -6.469  -2.655   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -5.136  -3.425   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.136  -4.965   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -3.890  -5.870   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -4.366  -7.335   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.906  -7.335   0.000  0.00  0.00           C+0
HETATM   24  S   UNK     0      -6.381  -5.870   0.000  0.00  0.00           S+0
HETATM   25  C   UNK     0      -3.802  -2.655   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.468  -3.425   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.802  -1.115   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   16                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    4   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   20                                                       
CONECT   25   19   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

View in JSmol

Synonyms

Value	Source
2-[(1-Hydroxy-3-phenylprop-2-en-1-ylidene)amino]-3-methyl-N-[2-methyl-1-(1,3-thiazol-2-yl)propyl]butanimidate	Generator

Chemical Formula

C₂₁H₂₇N₃O₂S

Average Mass

385.5300 Da

Monoisotopic Mass

385.18240 Da

IUPAC Name

2-[(1-hydroxy-3-phenylprop-2-en-1-ylidene)amino]-3-methyl-N-[2-methyl-1-(1,3-thiazol-2-yl)propyl]butanimidic acid

Traditional Name

2-[(1-hydroxy-3-phenylprop-2-en-1-ylidene)amino]-3-methyl-N-[2-methyl-1-(1,3-thiazol-2-yl)propyl]butanimidic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(N=C(O)C=CC1=CC=CC=C1)C(O)=NC(C(C)C)C1=NC=CS1

InChI Identifier

InChI=1S/C21H27N3O2S/c1-14(2)18(23-17(25)11-10-16-8-6-5-7-9-16)20(26)24-19(15(3)4)21-22-12-13-27-21/h5-15,18-19H,1-4H3,(H,23,25)(H,24,26)

InChI Key

DDJOYQHYIQZYQR-UHFFFAOYSA-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
Diplosoma virens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen 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-alpha amino acids and derivatives

Alternative Parents

Substituents

Valine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Cinnamic acid amide
Cinnamic acid or derivatives
Styrene
Monocyclic benzene moiety
Fatty amide
Fatty acyl
N-acyl-amine
Benzenoid
Azole
Heteroaromatic compound
Thiazole
Carboxamide group
Secondary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen 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	4.83	ChemAxon
pKa (Strongest Acidic)	2.43	ChemAxon
pKa (Strongest Basic)	4.25	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	78.07 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	109.75 m³·mol⁻¹	ChemAxon
Polarizability	43.11 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

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

73192409

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(1-hydroxy-3-phenylprop-2-en-1-ylidene)amino]-3-methyl-n-[2-methyl-1-(1,3-thiazol-2-yl)propyl]butanimidic acid (NP0252814)

MOL for NP0252814 (2-[(1-hydroxy-3-phenylprop-2-en-1-ylidene)amino]-3-methyl-n-[2-methyl-1-(1,3-thiazol-2-yl)propyl]butanimidic acid)

3D MOL for NP0252814 (2-[(1-hydroxy-3-phenylprop-2-en-1-ylidene)amino]-3-methyl-n-[2-methyl-1-(1,3-thiazol-2-yl)propyl]butanimidic acid)

3D SDF for NP0252814 (2-[(1-hydroxy-3-phenylprop-2-en-1-ylidene)amino]-3-methyl-n-[2-methyl-1-(1,3-thiazol-2-yl)propyl]butanimidic acid)

3D-SDF for NP0252814 (2-[(1-hydroxy-3-phenylprop-2-en-1-ylidene)amino]-3-methyl-n-[2-methyl-1-(1,3-thiazol-2-yl)propyl]butanimidic acid)

PDB for NP0252814 (2-[(1-hydroxy-3-phenylprop-2-en-1-ylidene)amino]-3-methyl-n-[2-methyl-1-(1,3-thiazol-2-yl)propyl]butanimidic acid)

3D PDB for NP0252814 (2-[(1-hydroxy-3-phenylprop-2-en-1-ylidene)amino]-3-methyl-n-[2-methyl-1-(1,3-thiazol-2-yl)propyl]butanimidic acid)

SMILES for NP0252814 (2-[(1-hydroxy-3-phenylprop-2-en-1-ylidene)amino]-3-methyl-n-[2-methyl-1-(1,3-thiazol-2-yl)propyl]butanimidic acid)

INCHI for NP0252814 (2-[(1-hydroxy-3-phenylprop-2-en-1-ylidene)amino]-3-methyl-n-[2-methyl-1-(1,3-thiazol-2-yl)propyl]butanimidic acid)

Structure for NP0252814 (2-[(1-hydroxy-3-phenylprop-2-en-1-ylidene)amino]-3-methyl-n-[2-methyl-1-(1,3-thiazol-2-yl)propyl]butanimidic acid)

3D Structure for NP0252814 (2-[(1-hydroxy-3-phenylprop-2-en-1-ylidene)amino]-3-methyl-n-[2-methyl-1-(1,3-thiazol-2-yl)propyl]butanimidic acid)