ChemFOnt: Showing chemical card for (2S)-2-[(3-Nitrobenzoyl)amino]propanoic acid (CFc000223130)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:44:31 UTC

Chemfont ID

CFc000223130

Molecule Identification

Common Name

(2S)-2-[(3-Nitrobenzoyl)amino]propanoic acid

Definition

(2S)-2-[(3-Nitrobenzoyl)amino]propanoic acid belongs to the class of organic compounds known as hippuric acids. Hippuric acids are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine. Based on a literature review very few articles have been published on (2S)-2-[(3-Nitrobenzoyl)amino]propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-2-[(3-Nitrobenzoyl)amino]propanoate	Generator

Chemical Formula

C₁₀H₁₀N₂O₅

Average Molecular Weight

238.199

Monoisotopic Molecular Weight

238.05897143

IUPAC Name

2-[(3-nitrophenyl)formamido]propanoic acid

Traditional Name

2-[(3-nitrophenyl)formamido]propanoic acid

CAS Registry Number

Not Available

SMILES

CC(NC(=O)C1=CC(=CC=C1)[N+]([O-])=O)C(O)=O

InChI Identifier

InChI=1S/C10H10N2O5/c1-6(10(14)15)11-9(13)7-3-2-4-8(5-7)12(16)17/h2-6H,1H3,(H,11,13)(H,14,15)

InChI Key

CDBXKLYOJGRINM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hippuric acids. Hippuric acids are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hippuric acids

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Hippuric acid
Alanine or derivatives
Alpha-amino acid or derivatives
Nitrobenzene
Nitroaromatic compound
Benzoyl
Carboxamide group
Organic nitro compound
C-nitro compound
Secondary carboxylic acid amide
Allyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Propargyl-type 1,3-dipolar organic compound
Organic oxoazanium
Organic 1,3-dipolar compound
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic zwitterion
Organic salt
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.35 g/L	ALOGPS
logP	1.2	ALOGPS
logP	1.03	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	2.81	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	109.54 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	56.93 m³·mol⁻¹	ChemAxon
Polarizability	21.91 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

HMDB0243594

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2670753

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3427405

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2S)-2-[(3-Nitrobenzoyl)amino]propanoic acid (CFc000223130)

MOL for CFc000223130 ((2S)-2-[(3-Nitrobenzoyl)amino]propanoic acid)

3D MOL for CFc000223130 ((2S)-2-[(3-Nitrobenzoyl)amino]propanoic acid)

3D SDF for CFc000223130 ((2S)-2-[(3-Nitrobenzoyl)amino]propanoic acid)

3D-SDF for CFc000223130 ((2S)-2-[(3-Nitrobenzoyl)amino]propanoic acid)

PDB for CFc000223130 ((2S)-2-[(3-Nitrobenzoyl)amino]propanoic acid)

3D PDB for CFc000223130 ((2S)-2-[(3-Nitrobenzoyl)amino]propanoic acid)

SMILES for CFc000223130 ((2S)-2-[(3-Nitrobenzoyl)amino]propanoic acid)

INCHI for CFc000223130 ((2S)-2-[(3-Nitrobenzoyl)amino]propanoic acid)

Structure for CFc000223130 ((2S)-2-[(3-Nitrobenzoyl)amino]propanoic acid)

3D Structure for CFc000223130 ((2S)-2-[(3-Nitrobenzoyl)amino]propanoic acid)