ChemFOnt: Showing chemical card for 4-({4-[(2E)-4-methyl-5-oxooxolan-2-ylidene]butyl}amino)butanoic acid (CFc000144794)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:23:10 UTC

Chemfont ID

CFc000144794

Molecule Identification

Common Name

4-({4-[(2E)-4-methyl-5-oxooxolan-2-ylidene]butyl}amino)butanoic acid

Definition

4-({4-[(2E)-4-methyl-5-oxooxolan-2-ylidene]butyl}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-({4-[(2E)-4-methyl-5-oxooxolan-2-ylidene]butyl}amino)butanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-({4-[(2E)-4-methyl-5-oxooxolan-2-ylidene]butyl}amino)butanoate	Generator

Chemical Formula

C₁₃H₂₁NO₄

Average Molecular Weight

255.314

Monoisotopic Molecular Weight

255.14705816

IUPAC Name

4-({4-[(2E)-4-methyl-5-oxooxolan-2-ylidene]butyl}amino)butanoic acid

Traditional Name

4-({4-[(2E)-4-methyl-5-oxooxolan-2-ylidene]butyl}amino)butanoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCCNCCCC(O)=O)=C1\CC(C)C(=O)O1

InChI Identifier

InChI=1S/C13H21NO4/c1-10-9-11(18-13(10)17)5-2-3-7-14-8-4-6-12(15)16/h5,10,14H,2-4,6-9H2,1H3,(H,15,16)/b11-5+

InChI Key

NGAKIKWLIZNJBM-VZUCSPMQSA-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
Amino fatty acid
Heterocyclic fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Enol ester
Tetrahydrofuran
Carboxylic acid ester
Amino acid
Lactone
Carboxylic acid
Secondary aliphatic amine
Oxacycle
Organoheterocyclic compound
Secondary amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.54 g/L	ALOGPS
logP	-0.18	ALOGPS
logP	-1.4	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	4.56	ChemAxon
pKa (Strongest Basic)	10.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.63 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	68.42 m³·mol⁻¹	ChemAxon
Polarizability	28.23 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

HMDB0164386

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-({4-[(2E)-4-methyl-5-oxooxolan-2-ylidene]butyl}amino)butanoic acid (CFc000144794)

MOL for CFc000144794 (4-({4-[(2E)-4-methyl-5-oxooxolan-2-ylidene]butyl}amino)butanoic acid)

3D MOL for CFc000144794 (4-({4-[(2E)-4-methyl-5-oxooxolan-2-ylidene]butyl}amino)butanoic acid)

3D SDF for CFc000144794 (4-({4-[(2E)-4-methyl-5-oxooxolan-2-ylidene]butyl}amino)butanoic acid)

3D-SDF for CFc000144794 (4-({4-[(2E)-4-methyl-5-oxooxolan-2-ylidene]butyl}amino)butanoic acid)

PDB for CFc000144794 (4-({4-[(2E)-4-methyl-5-oxooxolan-2-ylidene]butyl}amino)butanoic acid)

3D PDB for CFc000144794 (4-({4-[(2E)-4-methyl-5-oxooxolan-2-ylidene]butyl}amino)butanoic acid)

SMILES for CFc000144794 (4-({4-[(2E)-4-methyl-5-oxooxolan-2-ylidene]butyl}amino)butanoic acid)

INCHI for CFc000144794 (4-({4-[(2E)-4-methyl-5-oxooxolan-2-ylidene]butyl}amino)butanoic acid)

Structure for CFc000144794 (4-({4-[(2E)-4-methyl-5-oxooxolan-2-ylidene]butyl}amino)butanoic acid)

3D Structure for CFc000144794 (4-({4-[(2E)-4-methyl-5-oxooxolan-2-ylidene]butyl}amino)butanoic acid)