ChemFOnt: Showing chemical card for gamma-Glutamyl-beta-aminopropiononitrile (CFc000040917)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:42:39 UTC

Chemfont ID

CFc000040917

Molecule Identification

Common Name

gamma-Glutamyl-beta-aminopropiononitrile

Definition

This compound belongs to the family of Alpha Amino Acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
gamma-Glutamyl-3-aminopropiononitrile	ChEBI
g-Glutamyl-3-aminopropiononitrile	Generator
Γ-glutamyl-3-aminopropiononitrile	Generator
g-Glutamyl-b-aminopropiononitrile	Generator
Γ-glutamyl-β-aminopropiononitrile	Generator

Chemical Formula

C₈H₁₃N₃O₃

Average Molecular Weight

199.2071

Monoisotopic Molecular Weight

199.095691297

IUPAC Name

(2S)-2-amino-4-[(2-cyanoethyl)-C-hydroxycarbonimidoyl]butanoic acid

Traditional Name

(2S)-2-amino-4-[(2-cyanoethyl)-C-hydroxycarbonimidoyl]butanoic acid

CAS Registry Number

Not Available

SMILES

[H][C@](N)(CCC(O)=NCCC#N)C(O)=O

InChI Identifier

InChI=1S/C8H13N3O3/c9-4-1-5-11-7(12)3-2-6(10)8(13)14/h6H,1-3,5,10H2,(H,11,12)(H,13,14)/t6-/m0/s1

InChI Key

VQPVVWAFTIFKDD-LURJTMIESA-N

Chemical Taxonomy

Description

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

Glutamine and derivatives

Alternative Parents

Substituents

Glutamine or derivatives
Alpha-amino acid
L-alpha-amino acid
Fatty amide
Fatty acyl
Fatty acid
N-acyl-amine
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Carbonitrile
Nitrile
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

non-proteinogenic L-alpha-amino acid (CHEBI:28092 )
L-glutamine derivative (CHEBI:28092 )
aliphatic nitrile (CHEBI:28092 )
carboxamide (CHEBI:28092 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0060477)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	6.8 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-3.2	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	1.5	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	119.7 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	48.29 m³·mol⁻¹	ChemAxon
Polarizability	20.08 Å³	ChemAxon
Number of Rings	0	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

HMDB0060477

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

389750

KEGG Compound ID

C06114

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440920

PDB ID

Not Available

ChEBI ID

28092

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for gamma-Glutamyl-beta-aminopropiononitrile (CFc000040917)

MOL for CFc000040917 (gamma-Glutamyl-beta-aminopropiononitrile)

3D MOL for CFc000040917 (gamma-Glutamyl-beta-aminopropiononitrile)

3D SDF for CFc000040917 (gamma-Glutamyl-beta-aminopropiononitrile)

3D-SDF for CFc000040917 (gamma-Glutamyl-beta-aminopropiononitrile)

PDB for CFc000040917 (gamma-Glutamyl-beta-aminopropiononitrile)

3D PDB for CFc000040917 (gamma-Glutamyl-beta-aminopropiononitrile)

SMILES for CFc000040917 (gamma-Glutamyl-beta-aminopropiononitrile)

INCHI for CFc000040917 (gamma-Glutamyl-beta-aminopropiononitrile)

Structure for CFc000040917 (gamma-Glutamyl-beta-aminopropiononitrile)

3D Structure for CFc000040917 (gamma-Glutamyl-beta-aminopropiononitrile)