ChemFOnt: Showing chemical card for N-(5-Amino-2-hydroxybenzoyl)glycine (CFc000042099)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:44:25 UTC

Chemfont ID

CFc000042099

Molecule Identification

Common Name

N-(5-Amino-2-hydroxybenzoyl)glycine

Definition

N-(5-Amino-2-hydroxybenzoyl)glycine belongs to the class of organic compounds known as hippuric acids. These are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₁₀N₂O₄

Average Molecular Weight

210.1867

Monoisotopic Molecular Weight

210.064056818

IUPAC Name

2-[(5-amino-2-hydroxyphenyl)formamido]acetic acid

Traditional Name

[(5-amino-2-hydroxyphenyl)formamido]acetic acid

CAS Registry Number

Not Available

SMILES

NC1=CC=C(O)C(=C1)C(=O)NCC(O)=O

InChI Identifier

InChI=1S/C9H10N2O4/c10-5-1-2-7(12)6(3-5)9(15)11-4-8(13)14/h1-3,12H,4,10H2,(H,11,15)(H,13,14)

InChI Key

HZXFAYOGIGTEDC-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

Hippuric acid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Aminobenzamide
Aminobenzoic acid or derivatives
Salicylic acid or derivatives
Salicylamide
P-aminophenol
Aminophenol
Aniline or substituted anilines
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous acid
Amino acid or derivatives
Amino acid
Secondary carboxylic acid amide
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Primary amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

N-acylglycine (CHEBI:68589 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0061683)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.49 g/L	ALOGPS
logP	-0.17	ALOGPS
logP	-1	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.29	ChemAxon
pKa (Strongest Basic)	4.35	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	112.65 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	52.8 m³·mol⁻¹	ChemAxon
Polarizability	19.84 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

HMDB0061683

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

10353049

PDB ID

Not Available

ChEBI ID

68589

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-(5-Amino-2-hydroxybenzoyl)glycine (CFc000042099)

MOL for CFc000042099 (N-(5-Amino-2-hydroxybenzoyl)glycine)

3D MOL for CFc000042099 (N-(5-Amino-2-hydroxybenzoyl)glycine)

3D SDF for CFc000042099 (N-(5-Amino-2-hydroxybenzoyl)glycine)

3D-SDF for CFc000042099 (N-(5-Amino-2-hydroxybenzoyl)glycine)

PDB for CFc000042099 (N-(5-Amino-2-hydroxybenzoyl)glycine)

3D PDB for CFc000042099 (N-(5-Amino-2-hydroxybenzoyl)glycine)

SMILES for CFc000042099 (N-(5-Amino-2-hydroxybenzoyl)glycine)

INCHI for CFc000042099 (N-(5-Amino-2-hydroxybenzoyl)glycine)

Structure for CFc000042099 (N-(5-Amino-2-hydroxybenzoyl)glycine)

3D Structure for CFc000042099 (N-(5-Amino-2-hydroxybenzoyl)glycine)