ChemFOnt: Showing chemical card for L-2-Amino-3-(4-aminophenyl)propanoic acid (CFc000011610)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:59:25 UTC

Chemfont ID

CFc000011610

Molecule Identification

Common Name

L-2-Amino-3-(4-aminophenyl)propanoic acid

Definition

L-2-Amino-3-(4-aminophenyl)propanoic acid is found in pulses. L-2-Amino-3-(4-aminophenyl)propanoic acid is a constituent of the famine food Vigna vexillata

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
p-Aminophenylalanine	ChEBI
Para-aminophenylalanine	ChEBI
L-2-Amino-3-(4-aminophenyl)propanoate	Generator
4-Amino-DL-phenylalanine	HMDB
2-Amino-3-(4-aminophenyl)propanoate	HMDB
4-Aminophenylalanine	HMDB
L-4-Aminophenylalanine	HMDB
p-Aminophenyl alanine	HMDB
4-Aminophenylalanine, (D)-isomer, 14C and 15N-labeled	HMDB
4-Aminophenylalanine, (DL)-isomer	HMDB
4-Aminophenylalanine, (L)-isomer	HMDB
4-Aminophenylalanine, (L)-isomer, 14C and 15N-labeled	HMDB

Chemical Formula

C₉H₁₂N₂O₂

Average Molecular Weight

180.2038

Monoisotopic Molecular Weight

180.089877638

IUPAC Name

2-amino-3-(4-aminophenyl)propanoic acid

Traditional Name

P-aminophenylalanine

CAS Registry Number

943-80-6

SMILES

NC(CC1=CC=C(N)C=C1)C(O)=O

InChI Identifier

InChI=1S/C9H12N2O2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,10-11H2,(H,12,13)

InChI Key

CMUHFUGDYMFHEI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine 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

Phenylalanine and derivatives

Alternative Parents

Substituents

Phenylalanine or derivatives
3-phenylpropanoic-acid
Alpha-amino acid
Amphetamine or derivatives
Aniline or substituted anilines
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Primary aliphatic amine
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Amine
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: HMDB0030397)
Cytoplasm (HMDB: HMDB0030397)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030397)

Source

Endogenous

Endogenous (HMDB: HMDB0030397)

Plant

Fabaceae (HMDB: HMDB0030397)

Exogenous

Food

Food (HMDB: HMDB0030397)

Pulse

Pulses (FooDB: FOOD00867)

Exogenous (HMDB: HMDB0030397)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.82 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-2	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	1.54	ChemAxon
pKa (Strongest Basic)	9.52	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	89.34 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	49.82 m³·mol⁻¹	ChemAxon
Polarizability	18.73 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

HMDB0030397

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002252

KNApSAcK ID

Not Available

Chemspider ID

85880

KEGG Compound ID

Not Available

BioCyc ID

CPD-13483

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

95174

PDB ID

Not Available

ChEBI ID

143078

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for L-2-Amino-3-(4-aminophenyl)propanoic acid (CFc000011610)

MOL for CFc000011610 (L-2-Amino-3-(4-aminophenyl)propanoic acid)

3D MOL for CFc000011610 (L-2-Amino-3-(4-aminophenyl)propanoic acid)

3D SDF for CFc000011610 (L-2-Amino-3-(4-aminophenyl)propanoic acid)

3D-SDF for CFc000011610 (L-2-Amino-3-(4-aminophenyl)propanoic acid)

PDB for CFc000011610 (L-2-Amino-3-(4-aminophenyl)propanoic acid)

3D PDB for CFc000011610 (L-2-Amino-3-(4-aminophenyl)propanoic acid)

SMILES for CFc000011610 (L-2-Amino-3-(4-aminophenyl)propanoic acid)

INCHI for CFc000011610 (L-2-Amino-3-(4-aminophenyl)propanoic acid)

Structure for CFc000011610 (L-2-Amino-3-(4-aminophenyl)propanoic acid)

3D Structure for CFc000011610 (L-2-Amino-3-(4-aminophenyl)propanoic acid)