ChemFOnt: Showing chemical card for (S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid (CFc000015928)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:05:17 UTC

Chemfont ID

CFc000015928

Molecule Identification

Common Name

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

Definition

(S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid is found in pulses. (S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid is a metabolite of Phoxim GGL75-E formed by soybean plants and cell culture

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoate	Generator
2-{[cyano(phenyl)methyl]-C-hydroxycarbonimidoyl}acetate	HMDB

Chemical Formula

C₁₁H₁₀N₂O₃

Average Molecular Weight

218.2087

Monoisotopic Molecular Weight

218.069142196

IUPAC Name

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

Traditional Name

2-[cyano(phenyl)methylcarbamoyl]acetic acid

CAS Registry Number

161470-12-8

SMILES

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

InChI Identifier

InChI=1S/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-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034911)
Cytoplasm (HMDB: HMDB0034911)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034911)

Source

Exogenous

Exogenous (HMDB: HMDB0034911)

Food

Food (HMDB: HMDB0034911)

Pulse

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Fabaceae (HMDB: HMDB0034911)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034911)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.23 g/L	ALOGPS
logP	0.66	ALOGPS
logP	0.56	ChemAxon
logS	-3	ALOGPS
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

HMDB0034911

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013492

KNApSAcK ID

Not Available

Chemspider ID

35013795

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751637

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid (CFc000015928)

MOL for CFc000015928 ((S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid)

3D MOL for CFc000015928 ((S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid)

3D SDF for CFc000015928 ((S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid)

3D-SDF for CFc000015928 ((S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid)

PDB for CFc000015928 ((S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid)

3D PDB for CFc000015928 ((S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid)

SMILES for CFc000015928 ((S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid)

INCHI for CFc000015928 ((S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid)

Structure for CFc000015928 ((S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid)

3D Structure for CFc000015928 ((S)-3-[(Cyanophenylmethyl)amino]-3-oxopropanoic acid)