ChemFOnt: Showing chemical card for N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid (CFc000012991)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:01:14 UTC

Chemfont ID

CFc000012991

Molecule Identification

Common Name

N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid

Definition

N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid is found in pulses. N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid is isolated from leaves of Vicia fab

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetate	Generator
2-[(C-Hydroxycarbonimidoyl)amino]-2-(4-hydroxyphenyl)acetate	HMDB

Chemical Formula

C₉H₁₀N₂O₄

Average Molecular Weight

210.1867

Monoisotopic Molecular Weight

210.064056818

IUPAC Name

2-(carbamoylamino)-2-(4-hydroxyphenyl)acetic acid

Traditional Name

(carbamoylamino)(4-hydroxyphenyl)acetic acid

CAS Registry Number

32507-69-0

SMILES

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

InChI Identifier

InChI=1S/C9H10N2O4/c10-9(15)11-7(8(13)14)5-1-3-6(12)4-2-5/h1-4,7,12H,(H,13,14)(H3,10,11,15)

InChI Key

GSHIDXLOTQDUAV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-carbamoyl-alpha amino acids. N-carbamoyl-alpha amino acids are compounds containing an alpha amino acid which bears an carbamoyl 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-carbamoyl-alpha amino acids

Alternative Parents

Substituents

N-carbamoyl-alpha-amino acid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Carbonic acid derivative
Urea
Carboxylic acid
Monocarboxylic acid or derivatives
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
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: HMDB0031813)
Cytoplasm (HMDB: HMDB0031813)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031813)

Source

Endogenous

Endogenous (HMDB: HMDB0031813)

Plant

Fabaceae (HMDB: HMDB0031813)

Exogenous

Food

Food (HMDB: HMDB0031813)

Pulse

Pulses (FooDB: FOOD00867)

Exogenous (HMDB: HMDB0031813)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.66 g/L	ALOGPS
logP	0.81	ALOGPS
logP	-0.029	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.4	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	112.65 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	50.46 m³·mol⁻¹	ChemAxon
Polarizability	19.48 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

HMDB0031813

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008488

KNApSAcK ID

Not Available

Chemspider ID

503219

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

578941

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid (CFc000012991)

MOL for CFc000012991 (N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid)

3D MOL for CFc000012991 (N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid)

3D SDF for CFc000012991 (N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid)

3D-SDF for CFc000012991 (N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid)

PDB for CFc000012991 (N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid)

3D PDB for CFc000012991 (N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid)

SMILES for CFc000012991 (N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid)

INCHI for CFc000012991 (N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid)

Structure for CFc000012991 (N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid)

3D Structure for CFc000012991 (N-Carbamoyl-2-amino-2-(4-hydroxyphenyl)acetic acid)