ChemFOnt: Showing chemical card for (4S)-4-Amino-1,3-dioxohexane-1,2,6-tricarboxylic acid (CFc000239677)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:14:56 UTC

Chemfont ID

CFc000239677

Molecule Identification

Common Name

(4S)-4-Amino-1,3-dioxohexane-1,2,6-tricarboxylic acid

Definition

4-amino-1,3-dioxohexane-1,2,6-tricarboxylic 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-amino-1,3-dioxohexane-1,2,6-tricarboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Amino-1,3-dioxohexane-1,2,6-tricarboxylate	Generator
(4S)-4-Amino-1,3-dioxohexane-1,2,6-tricarboxylate	Generator

Chemical Formula

C₉H₁₁NO₈

Average Molecular Weight

261.186

Monoisotopic Molecular Weight

261.048466318

IUPAC Name

4-amino-1,3-dioxohexane-1,2,6-tricarboxylic acid

Traditional Name

4-amino-1,3-dioxohexane-1,2,6-tricarboxylic acid

CAS Registry Number

Not Available

SMILES

NC(CCC(O)=O)C(=O)C(C(O)=O)C(=O)C(O)=O

InChI Identifier

InChI=1S/C9H11NO8/c10-3(1-2-4(11)12)6(13)5(8(15)16)7(14)9(17)18/h3,5H,1-2,10H2,(H,11,12)(H,15,16)(H,17,18)

InChI Key

RNZCHNWWKFDVGE-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
Tricarboxylic acid or derivatives
Gamma-keto acid
Amino fatty acid
Beta-keto acid
1,3-diketone
Alpha-keto acid
Beta-hydroxy ketone
Gamma-aminoketone
Keto acid
1,3-dicarbonyl compound
Fatty acyl
Alpha-hydroxy ketone
Alpha-aminoketone
Ketone
Amino acid
Carboxylic acid
Primary aliphatic amine
Organic oxide
Carbonyl group
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Amine
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	1.29 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-3.3	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	2.25	ChemAxon
pKa (Strongest Basic)	7.73	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	172.06 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	52.82 m³·mol⁻¹	ChemAxon
Polarizability	22.06 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

HMDB0260161

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

20029727

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (4S)-4-Amino-1,3-dioxohexane-1,2,6-tricarboxylic acid (CFc000239677)

MOL for CFc000239677 ((4S)-4-Amino-1,3-dioxohexane-1,2,6-tricarboxylic acid)

3D MOL for CFc000239677 ((4S)-4-Amino-1,3-dioxohexane-1,2,6-tricarboxylic acid)

3D SDF for CFc000239677 ((4S)-4-Amino-1,3-dioxohexane-1,2,6-tricarboxylic acid)

3D-SDF for CFc000239677 ((4S)-4-Amino-1,3-dioxohexane-1,2,6-tricarboxylic acid)

PDB for CFc000239677 ((4S)-4-Amino-1,3-dioxohexane-1,2,6-tricarboxylic acid)

3D PDB for CFc000239677 ((4S)-4-Amino-1,3-dioxohexane-1,2,6-tricarboxylic acid)

SMILES for CFc000239677 ((4S)-4-Amino-1,3-dioxohexane-1,2,6-tricarboxylic acid)

INCHI for CFc000239677 ((4S)-4-Amino-1,3-dioxohexane-1,2,6-tricarboxylic acid)

Structure for CFc000239677 ((4S)-4-Amino-1,3-dioxohexane-1,2,6-tricarboxylic acid)

3D Structure for CFc000239677 ((4S)-4-Amino-1,3-dioxohexane-1,2,6-tricarboxylic acid)