ChemFOnt: Showing chemical card for 2-(o-carboxybenzamido)glutaramic acid (CFc000041667)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:43:47 UTC

Chemfont ID

CFc000041667

Molecule Identification

Common Name

2-(o-carboxybenzamido)glutaramic acid

Definition

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-{[(2-formylphenyl)(hydroxy)methylidene]amino}-4-(C-hydroxycarbonimidoyl)butanoate	Generator

Chemical Formula

C₁₃H₁₄N₂O₅

Average Molecular Weight

278.2607

Monoisotopic Molecular Weight

278.090271568

IUPAC Name

4-carbamoyl-2-[(2-formylphenyl)formamido]butanoic acid

Traditional Name

4-carbamoyl-2-[(2-formylphenyl)formamido]butanoic acid

CAS Registry Number

Not Available

SMILES

NC(=O)CCC(NC(=O)C1=C(C=O)C=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C13H14N2O5/c14-11(17)6-5-10(13(19)20)15-12(18)9-4-2-1-3-8(9)7-16/h1-4,7,10H,5-6H2,(H2,14,17)(H,15,18)(H,19,20)

InChI Key

CKEQDQWRDRQUEU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Benzaldehyde
Benzoyl
Aryl-aldehyde
Monocyclic benzene moiety
Benzenoid
Carboximidic acid
Carboximidic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid
Monocarboxylic acid or derivatives
Aldehyde
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic nitrogen 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 (HMDB: HMDB0061248)

Organ

Kidney (HMDB: HMDB0061248)
Liver (HMDB: HMDB0061248)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061248)

Cellular substructure

Cytoplasm (HMDB: HMDB0061248)

Source

Endogenous

Endogenous (HMDB: HMDB0061248)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.35 g/L	ALOGPS
logP	-0.42	ALOGPS
logP	-0.35	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.32	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	126.56 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	69.81 m³·mol⁻¹	ChemAxon
Polarizability	26.75 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

HMDB0061248

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB 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

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(o-carboxybenzamido)glutaramic acid (CFc000041667)

MOL for CFc000041667 (2-(o-carboxybenzamido)glutaramic acid)

3D MOL for CFc000041667 (2-(o-carboxybenzamido)glutaramic acid)

3D SDF for CFc000041667 (2-(o-carboxybenzamido)glutaramic acid)

3D-SDF for CFc000041667 (2-(o-carboxybenzamido)glutaramic acid)

PDB for CFc000041667 (2-(o-carboxybenzamido)glutaramic acid)

3D PDB for CFc000041667 (2-(o-carboxybenzamido)glutaramic acid)

SMILES for CFc000041667 (2-(o-carboxybenzamido)glutaramic acid)

INCHI for CFc000041667 (2-(o-carboxybenzamido)glutaramic acid)

Structure for CFc000041667 (2-(o-carboxybenzamido)glutaramic acid)

3D Structure for CFc000041667 (2-(o-carboxybenzamido)glutaramic acid)