NP-MRD: Showing NP-Card for 3-{[2-amino-6-(4-ethenylphenoxycarbonyl)-3-hydroxyphenyl]sulfanyl}-2-[(1-hydroxyethylidene)amino]propanoic acid (NP0261633)

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Record Information

Version

2.0

Created at

2022-09-08 04:07:46 UTC

Updated at

2022-09-08 04:07:46 UTC

NP-MRD ID

NP0261633

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{[2-amino-6-(4-ethenylphenoxycarbonyl)-3-hydroxyphenyl]sulfanyl}-2-[(1-hydroxyethylidene)amino]propanoic acid

Description

3-({2-Amino-6-[(4-ethenylphenoxy)carbonyl]-3-hydroxyphenyl}sulfanyl)-2-[(1-hydroxyethylidene)amino]propanoic acid belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). Based on a literature review very few articles have been published on 3-({2-amino-6-[(4-ethenylphenoxy)carbonyl]-3-hydroxyphenyl}sulfanyl)-2-[(1-hydroxyethylidene)amino]propanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082206072D          

 29 30  0  0  0  0            999 V2000
    6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  6 28  1  0  0  0  0
 28 29  2  0  0  0  0
  3 29  1  0  0  0  0
M  END

     RDKit          3D

 49 50  0  0  0  0  0  0  0  0999 V2000
    7.0583    2.7079   -2.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8288    1.4475   -2.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6727    0.9733   -1.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7616    1.8310   -0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    1.3132   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4507   -0.0266    0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096   -0.5836    0.8482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1863   -0.9523    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0438   -0.7435   -0.9227 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339   -1.5437    1.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3247   -1.7550    2.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6739   -2.3165    3.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8906   -2.6878    2.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9086   -3.2525    3.4862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0836   -2.4720    1.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3286   -2.8540    0.7934 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916   -1.9150    0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2610   -1.5942   -1.1659 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079    0.0726   -1.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3492    0.1992   -0.9854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8285    1.5631   -1.1628 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0582    2.3366   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5495    3.7186   -0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8888    1.9939    1.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1822   -0.6456   -1.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1366   -0.0890   -2.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9106   -2.0084   -2.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3876   -0.8713   -0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4700   -0.3945   -1.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4443    3.4980   -1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9364    3.0263   -2.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5189    0.7073   -2.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633    2.9297   -0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9893    2.0251    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2856   -1.4644    2.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5214   -2.4817    4.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433   -3.3971    4.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2100   -2.3082    0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3223   -3.7537    0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2753    0.8087   -0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7676    0.3230   -2.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4855   -0.1847    0.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0136    4.2055    0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7034    4.3179   -0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3159    3.5719   -1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6235    2.1929    1.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9374   -2.4459   -3.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3087   -1.9646   -0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2091   -1.0573   -1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 22  1  0
 22 24  1  0
 22 21  2  0
 21 20  1  0
 20 19  1  0
 19 18  1  0
 18 17  1  0
 17 15  2  0
 15 16  1  0
 15 13  1  0
 13 14  1  0
 13 12  2  0
 12 11  1  0
 11 10  2  0
 10  8  1  0
  8  9  2  0
  8  7  1  0
  7  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  2  3
  3 29  1  0
 29 28  2  0
 20 25  1  0
 25 27  1  0
 25 26  2  0
 10 17  1  0
 28  6  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 20 42  1  1
 19 40  1  0
 19 41  1  0
 16 38  1  0
 16 39  1  0
 14 37  1  0
 12 36  1  0
 11 35  1  0
  5 34  1  0
  4 33  1  0
  2 32  1  0
  1 30  1  0
  1 31  1  0
 29 49  1  0
 28 48  1  0
 27 47  1  0
M  END


  Mrv1652309082206072D          

 29 30  0  0  0  0            999 V2000
    6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  6 28  1  0  0  0  0
 28 29  2  0  0  0  0
  3 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0261633

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)=NC(CSC1=C(N)C(O)=CC=C1C(=O)OC1=CC=C(C=C)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N2O6S/c1-3-12-4-6-13(7-5-12)28-20(27)14-8-9-16(24)17(21)18(14)29-10-15(19(25)26)22-11(2)23/h3-9,15,24H,1,10,21H2,2H3,(H,22,23)(H,25,26)

> <INCHI_KEY>
JHYFUEHJYLZHTG-UHFFFAOYSA-N

> <FORMULA>
C20H20N2O6S

> <MOLECULAR_WEIGHT>
416.45

> <EXACT_MASS>
416.104207546

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
42.37401288599264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-({2-amino-6-[(4-ethenylphenoxy)carbonyl]-3-hydroxyphenyl}sulfanyl)-2-[(1-hydroxyethylidene)amino]propanoic acid

> <JCHEM_LOGP>
2.6934322959574364

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.365822723567414

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.289770473475473

> <JCHEM_PKA_STRONGEST_BASIC>
2.2438027135172107

> <JCHEM_POLAR_SURFACE_AREA>
142.44

> <JCHEM_REFRACTIVITY>
110.9358

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-{[2-amino-6-(4-ethenylphenoxycarbonyl)-3-hydroxyphenyl]sulfanyl}-2-[(1-hydroxyethylidene)amino]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      12.003  -8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.335  -6.160   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.000  -1.540   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  S   UNK     0       5.335  -1.540   0.000  0.00  0.00           S+0
HETATM   19  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       6.668   2.310   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.336   0.770   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.002  -1.540   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   29                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   28                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   10   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28    6   29                                                       
CONECT   29   28    3                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Value	Source
3-({2-amino-6-[(4-ethenylphenoxy)carbonyl]-3-hydroxyphenyl}sulfanyl)-2-[(1-hydroxyethylidene)amino]propanoate	Generator
3-({2-amino-6-[(4-ethenylphenoxy)carbonyl]-3-hydroxyphenyl}sulphanyl)-2-[(1-hydroxyethylidene)amino]propanoate	Generator
3-({2-amino-6-[(4-ethenylphenoxy)carbonyl]-3-hydroxyphenyl}sulphanyl)-2-[(1-hydroxyethylidene)amino]propanoic acid	Generator

Chemical Formula

C₂₀H₂₀N₂O₆S

Average Mass

416.4500 Da

Monoisotopic Mass

416.10421 Da

IUPAC Name

3-({2-amino-6-[(4-ethenylphenoxy)carbonyl]-3-hydroxyphenyl}sulfanyl)-2-[(1-hydroxyethylidene)amino]propanoic acid

Traditional Name

3-{[2-amino-6-(4-ethenylphenoxycarbonyl)-3-hydroxyphenyl]sulfanyl}-2-[(1-hydroxyethylidene)amino]propanoic acid

CAS Registry Number

Not Available

SMILES

CC(O)=NC(CSC1=C(N)C(O)=CC=C1C(=O)OC1=CC=C(C=C)C=C1)C(O)=O

InChI Identifier

InChI=1S/C20H20N2O6S/c1-3-12-4-6-13(7-5-12)28-20(27)14-8-9-16(24)17(21)18(14)29-10-15(19(25)26)22-11(2)23/h3-9,15,24H,1,10,21H2,2H3,(H,22,23)(H,25,26)

InChI Key

JHYFUEHJYLZHTG-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Depsides and depsidones

Sub Class

Not Available

Direct Parent

Depsides and depsidones

Alternative Parents

Substituents

Depside backbone
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Cysteine or derivatives
P-hydroxybenzoic acid ester
Phenol ester
O-sulfanylbenzoic acid or derivatives
Benzoate ester
Aminobenzoic acid or derivatives
Alpha-amino acid or derivatives
Benzoic acid or derivatives
Phenoxy compound
O-aminophenol
Aryl thioether
Aniline or substituted anilines
Thiophenol ether
Styrene
Benzoyl
Aminophenol
1-hydroxy-2-unsubstituted benzenoid
Alkylarylthioether
Phenol
Vinylogous thioester
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Acetamide
Amino acid
Secondary carboxylic acid amide
Carboxylic acid ester
Carboxamide group
Amino acid or derivatives
Sulfenyl compound
Thioether
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.69	ChemAxon
pKa (Strongest Acidic)	3.29	ChemAxon
pKa (Strongest Basic)	2.24	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.44 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	110.94 m³·mol⁻¹	ChemAxon
Polarizability	42.37 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

162822124

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{[2-amino-6-(4-ethenylphenoxycarbonyl)-3-hydroxyphenyl]sulfanyl}-2-[(1-hydroxyethylidene)amino]propanoic acid (NP0261633)

MOL for NP0261633 (3-{[2-amino-6-(4-ethenylphenoxycarbonyl)-3-hydroxyphenyl]sulfanyl}-2-[(1-hydroxyethylidene)amino]propanoic acid)

3D MOL for NP0261633 (3-{[2-amino-6-(4-ethenylphenoxycarbonyl)-3-hydroxyphenyl]sulfanyl}-2-[(1-hydroxyethylidene)amino]propanoic acid)

3D SDF for NP0261633 (3-{[2-amino-6-(4-ethenylphenoxycarbonyl)-3-hydroxyphenyl]sulfanyl}-2-[(1-hydroxyethylidene)amino]propanoic acid)

3D-SDF for NP0261633 (3-{[2-amino-6-(4-ethenylphenoxycarbonyl)-3-hydroxyphenyl]sulfanyl}-2-[(1-hydroxyethylidene)amino]propanoic acid)

PDB for NP0261633 (3-{[2-amino-6-(4-ethenylphenoxycarbonyl)-3-hydroxyphenyl]sulfanyl}-2-[(1-hydroxyethylidene)amino]propanoic acid)

3D PDB for NP0261633 (3-{[2-amino-6-(4-ethenylphenoxycarbonyl)-3-hydroxyphenyl]sulfanyl}-2-[(1-hydroxyethylidene)amino]propanoic acid)

SMILES for NP0261633 (3-{[2-amino-6-(4-ethenylphenoxycarbonyl)-3-hydroxyphenyl]sulfanyl}-2-[(1-hydroxyethylidene)amino]propanoic acid)

INCHI for NP0261633 (3-{[2-amino-6-(4-ethenylphenoxycarbonyl)-3-hydroxyphenyl]sulfanyl}-2-[(1-hydroxyethylidene)amino]propanoic acid)

Structure for NP0261633 (3-{[2-amino-6-(4-ethenylphenoxycarbonyl)-3-hydroxyphenyl]sulfanyl}-2-[(1-hydroxyethylidene)amino]propanoic acid)

3D Structure for NP0261633 (3-{[2-amino-6-(4-ethenylphenoxycarbonyl)-3-hydroxyphenyl]sulfanyl}-2-[(1-hydroxyethylidene)amino]propanoic acid)