NP-MRD: Showing NP-Card for (S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid (NP0335101)

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Record Information

Version

2.0

Created at

2024-09-10 23:53:51 UTC

Updated at

2024-09-10 23:53:52 UTC

NP-MRD ID

NP0335101

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid

Description

(S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review very few articles have been published on (S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262302262D          

 16 16  0  0  0  0            999 V2000
   -1.7858    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.2373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    1.6498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  3  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0335101

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)CC(=O)NC(C#N)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C11H10N2O3/c12-7-9(8-4-2-1-3-5-8)13-10(14)6-11(15)16/h1-5,9H,6H2,(H,13,14)(H,15,16)

> <INCHI_KEY>
WMOFHAQITVHGSC-UHFFFAOYNA-N

> <FORMULA>
C11H10N2O3

> <MOLECULAR_WEIGHT>
218.212

> <EXACT_MASS>
218.06914219

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
20.925258471064787

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[cyano(phenyl)methyl]carbamoyl}acetic acid

> <JCHEM_LOGP>
0.5579777636666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.342531095339226

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3364470712622514

> <JCHEM_PKA_STRONGEST_BASIC>
-6.456921376754207

> <JCHEM_POLAR_SURFACE_AREA>
90.19

> <JCHEM_REFRACTIVITY>
55.12850000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[cyano(phenyl)methylcarbamoyl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -3.333   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.999   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.668   2.310   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -3.333   0.000   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       0.667   2.310   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0      -0.667   0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.002   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       4.668   3.080   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.667  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.667  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.999  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.334  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2    4    5                                                  
CONECT    2    1    3                                                       
CONECT    3    2    6    7                                                  
CONECT    4    1                                                            
CONECT    5    1                                                            
CONECT    6    3    8                                                       
CONECT    7    3                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8   12   16                                                  
CONECT   10    8   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16    9   15                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

View in JSmol

Synonyms

Value	Source
(S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoate	Generator

Chemical Formula

C₁₁H₁₀N₂O₃

Average Mass

218.2120 Da

Monoisotopic Mass

218.06914 Da

IUPAC Name

2-{[cyano(phenyl)methyl]carbamoyl}acetic acid

Traditional Name

2-[cyano(phenyl)methylcarbamoyl]acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CC(=O)NC(C#N)C1=CC=CC=C1

InChI Identifier

InChI=1/C11H10N2O3/c12-7-9(8-4-2-1-3-5-8)13-10(14)6-11(15)16/h1-5,9H,6H2,(H,13,14)(H,15,16)

InChI Key

WMOFHAQITVHGSC-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
1,3-dicarbonyl compound
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Carbonitrile
Nitrile
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
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	0.56	ChemAxon
pKa (Strongest Acidic)	2.34	ChemAxon
pKa (Strongest Basic)	-6.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	90.19 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	55.13 m³·mol⁻¹	ChemAxon
Polarizability	20.93 Å³	ChemAxon
Number of Rings	1	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid (NP0335101)

MOL for NP0335101 ((S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid)

3D MOL for NP0335101 ((S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid)

3D SDF for NP0335101 ((S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid)

3D-SDF for NP0335101 ((S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid)

PDB for NP0335101 ((S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid)

3D PDB for NP0335101 ((S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid)

SMILES for NP0335101 ((S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid)

INCHI for NP0335101 ((S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid)

Structure for NP0335101 ((S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid)

3D Structure for NP0335101 ((S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid)