ChemFOnt: Showing chemical card for 4-{[(carboxyamino)methyl]amino}butanoic acid (CFc000125804)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:52:46 UTC

Chemfont ID

CFc000125804

Molecule Identification

Common Name

4-{[(carboxyamino)methyl]amino}butanoic acid

Definition

4-{[(carboxyamino)methyl]amino}butanoic 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 4-{[(carboxyamino)methyl]amino}butanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-{[(carboxyamino)methyl]amino}butanoate	Generator

Chemical Formula

C₆H₁₂N₂O₄

Average Molecular Weight

176.172

Monoisotopic Molecular Weight

176.079706874

IUPAC Name

4-{[(carboxyamino)methyl]amino}butanoic acid

Traditional Name

4-{[(carboxyamino)methyl]amino}butanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCCNCNC(O)=O

InChI Identifier

InChI=1S/C6H12N2O4/c9-5(10)2-1-3-7-4-8-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)

InChI Key

ZRNSIRIBKSOSPE-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
Fatty acyl
Fatty acid
Straight chain fatty acid
Carbamic acid
Carbamic acid derivative
Amino acid
Carbonic acid derivative
Carboxylic acid
Secondary aliphatic amine
Secondary amine
Monocarboxylic acid or derivatives
Amine
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0145395)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	5.15 g/L	ALOGPS
logP	-2.8	ALOGPS
logP	-3.3	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	2.98	ChemAxon
pKa (Strongest Basic)	9.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	98.66 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	39.29 m³·mol⁻¹	ChemAxon
Polarizability	17.29 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

HMDB0145395

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-{[(carboxyamino)methyl]amino}butanoic acid (CFc000125804)

MOL for CFc000125804 (4-{[(carboxyamino)methyl]amino}butanoic acid)

3D MOL for CFc000125804 (4-{[(carboxyamino)methyl]amino}butanoic acid)

3D SDF for CFc000125804 (4-{[(carboxyamino)methyl]amino}butanoic acid)

3D-SDF for CFc000125804 (4-{[(carboxyamino)methyl]amino}butanoic acid)

PDB for CFc000125804 (4-{[(carboxyamino)methyl]amino}butanoic acid)

3D PDB for CFc000125804 (4-{[(carboxyamino)methyl]amino}butanoic acid)

SMILES for CFc000125804 (4-{[(carboxyamino)methyl]amino}butanoic acid)

INCHI for CFc000125804 (4-{[(carboxyamino)methyl]amino}butanoic acid)

Structure for CFc000125804 (4-{[(carboxyamino)methyl]amino}butanoic acid)

3D Structure for CFc000125804 (4-{[(carboxyamino)methyl]amino}butanoic acid)