ChemFOnt: Showing chemical card for 2-Naphthylaminomethyl-gamma-aminobutyric acid (CFc000226190)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:50:14 UTC

Chemfont ID

CFc000226190

Molecule Identification

Common Name

2-Naphthylaminomethyl-gamma-aminobutyric acid

Definition

2-Naphthylaminomethyl-gamma-aminobutyric acid belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. Based on a literature review very few articles have been published on 2-Naphthylaminomethyl-gamma-aminobutyric acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Naphthylaminomethyl-g-aminobutyrate	Generator
2-Naphthylaminomethyl-g-aminobutyric acid	Generator
2-Naphthylaminomethyl-gamma-aminobutyrate	Generator
2-Naphthylaminomethyl-γ-aminobutyrate	Generator
2-Naphthylaminomethyl-γ-aminobutyric acid	Generator

Chemical Formula

C₁₅H₁₈N₂O₂

Average Molecular Weight

258.321

Monoisotopic Molecular Weight

258.136827828

IUPAC Name

4-({[(naphthalen-2-yl)amino]methyl}amino)butanoic acid

Traditional Name

4-{[(naphthalen-2-ylamino)methyl]amino}butanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCCNCNC1=CC2=CC=CC=C2C=C1

InChI Identifier

InChI=1S/C15H18N2O2/c18-15(19)6-3-9-16-11-17-14-8-7-12-4-1-2-5-13(12)10-14/h1-2,4-5,7-8,10,16-17H,3,6,9,11H2,(H,18,19)

InChI Key

LJCZRFFCDLIUBV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Gamma amino acids and derivatives

Alternative Parents

Substituents

Gamma amino acid or derivatives
Naphthalene
Secondary aliphatic/aromatic amine
Benzenoid
Amino acid
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Secondary amine
Amine
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	0.038 g/L	ALOGPS
logP	1.62	ALOGPS
logP	-0.26	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	4.4	ChemAxon
pKa (Strongest Basic)	7.89	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	61.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	75.77 m³·mol⁻¹	ChemAxon
Polarizability	29.41 Å³	ChemAxon
Number of Rings	2	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

HMDB0246654

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

165926

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

191061

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Naphthylaminomethyl-gamma-aminobutyric acid (CFc000226190)

MOL for CFc000226190 (2-Naphthylaminomethyl-gamma-aminobutyric acid)

3D MOL for CFc000226190 (2-Naphthylaminomethyl-gamma-aminobutyric acid)

3D SDF for CFc000226190 (2-Naphthylaminomethyl-gamma-aminobutyric acid)

3D-SDF for CFc000226190 (2-Naphthylaminomethyl-gamma-aminobutyric acid)

PDB for CFc000226190 (2-Naphthylaminomethyl-gamma-aminobutyric acid)

3D PDB for CFc000226190 (2-Naphthylaminomethyl-gamma-aminobutyric acid)

SMILES for CFc000226190 (2-Naphthylaminomethyl-gamma-aminobutyric acid)

INCHI for CFc000226190 (2-Naphthylaminomethyl-gamma-aminobutyric acid)

Structure for CFc000226190 (2-Naphthylaminomethyl-gamma-aminobutyric acid)

3D Structure for CFc000226190 (2-Naphthylaminomethyl-gamma-aminobutyric acid)