ChemFOnt: Showing chemical card for gamma-Aminobutyric acid-betaxanthin (CFc000284267)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:38:16 UTC

Chemfont ID

CFc000284267

Molecule Identification

Common Name

gamma-Aminobutyric acid-betaxanthin

Definition

(2S,4E)-4-[(2Z)-2-[(3-carboxypropyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic 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 (2S,4E)-4-[(2Z)-2-[(3-carboxypropyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S,4E)-4-[(2Z)-2-[(3-Carboxypropyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylate	Generator

Chemical Formula

C₁₃H₁₆N₂O₆

Average Molecular Weight

296.279

Monoisotopic Molecular Weight

296.100836243

IUPAC Name

(2S,4E)-4-[(2Z)-2-[(3-carboxypropyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid

Traditional Name

(2S,4E)-4-[(2Z)-2-[(3-carboxypropyl)imino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCC\N=C/C=C1\C[C@H](NC(=C1)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C13H16N2O6/c16-11(17)2-1-4-14-5-3-8-6-9(12(18)19)15-10(7-8)13(20)21/h3,5-6,10,15H,1-2,4,7H2,(H,16,17)(H,18,19)(H,20,21)/b8-3-,14-5-/t10-/m0/s1

InChI Key

ICGRVJRPJJYWPZ-FDLAANOMSA-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
Alpha-amino acid
Alpha-amino acid or derivatives
L-alpha-amino acid
Tricarboxylic acid or derivatives
Tetrahydropyridine
Hydropyridine
Amino acid
Shiff base
Aldimine
Carboxylic acid
Secondary aliphatic amine
Enamine
Secondary amine
Azacycle
Organoheterocyclic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic oxide
Organopnictogen compound
Imine
Organonitrogen compound
Organooxygen compound
Amine
Hydrocarbon derivative
Carbonyl group
Organic nitrogen 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	0.26 g/L	ALOGPS
logP	0.78	ALOGPS
logP	-3.7	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.48	ChemAxon
pKa (Strongest Basic)	10.34	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	136.29 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	73.27 m³·mol⁻¹	ChemAxon
Polarizability	29.62 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

HMDB0304751

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB097395

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 gamma-Aminobutyric acid-betaxanthin (CFc000284267)

MOL for CFc000284267 (gamma-Aminobutyric acid-betaxanthin)

3D MOL for CFc000284267 (gamma-Aminobutyric acid-betaxanthin)

3D SDF for CFc000284267 (gamma-Aminobutyric acid-betaxanthin)

3D-SDF for CFc000284267 (gamma-Aminobutyric acid-betaxanthin)

PDB for CFc000284267 (gamma-Aminobutyric acid-betaxanthin)

3D PDB for CFc000284267 (gamma-Aminobutyric acid-betaxanthin)

SMILES for CFc000284267 (gamma-Aminobutyric acid-betaxanthin)

INCHI for CFc000284267 (gamma-Aminobutyric acid-betaxanthin)

Structure for CFc000284267 (gamma-Aminobutyric acid-betaxanthin)

3D Structure for CFc000284267 (gamma-Aminobutyric acid-betaxanthin)