ChemFOnt: Showing chemical card for (S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid (CFc000226465)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:50:44 UTC

Chemfont ID

CFc000226465

Molecule Identification

Common Name

(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid

Definition

(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on (S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoate	Generator

Chemical Formula

C₁₂H₁₃N₃O₇

Average Molecular Weight

311.25

Monoisotopic Molecular Weight

311.075349771

IUPAC Name

5-(4-amino-4-carboxybutanamido)-2-nitrobenzoic acid

Traditional Name

5-(4-amino-4-carboxybutanamido)-2-nitrobenzoic acid

CAS Registry Number

Not Available

SMILES

NC(CCC(=O)NC1=CC(C(O)=O)=C(C=C1)[N+]([O-])=O)C(O)=O

InChI Identifier

InChI=1S/C12H13N3O7/c13-8(12(19)20)2-4-10(16)14-6-1-3-9(15(21)22)7(5-6)11(17)18/h1,3,5,8H,2,4,13H2,(H,14,16)(H,17,18)(H,19,20)

InChI Key

AHFFWTMLFDZSOF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamine and derivatives

Alternative Parents

Substituents

Glutamine or derivatives
Acylaminobenzoic acid or derivatives
Nitrobenzoate
Alpha-amino acid
Nitrobenzene
Anilide
Benzoic acid
Benzoic acid or derivatives
Benzoyl
N-arylamide
Nitroaromatic compound
Fatty acyl
Fatty amide
Benzenoid
Monocyclic benzene moiety
Organic nitro compound
Secondary carboxylic acid amide
Carboxamide group
C-nitro compound
Amino acid
Organic 1,3-dipolar compound
Carboxylic acid
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Organic oxygen compound
Primary aliphatic amine
Amine
Organic nitrogen compound
Carbonyl group
Organic salt
Organic oxide
Organic zwitterion
Primary amine
Hydrocarbon derivative
Organonitrogen compound
Organooxygen 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	0.36 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-2.4	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	1	ChemAxon
pKa (Strongest Basic)	9.31	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	172.86 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	73.14 m³·mol⁻¹	ChemAxon
Polarizability	28.57 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0246929

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2285188

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3017450

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid (CFc000226465)

MOL for CFc000226465 ((S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid)

3D MOL for CFc000226465 ((S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid)

3D SDF for CFc000226465 ((S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid)

3D-SDF for CFc000226465 ((S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid)

PDB for CFc000226465 ((S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid)

3D PDB for CFc000226465 ((S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid)

SMILES for CFc000226465 ((S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid)

INCHI for CFc000226465 ((S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid)

Structure for CFc000226465 ((S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid)

3D Structure for CFc000226465 ((S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid)