ChemFOnt: Showing chemical card for (2S)-6-Amino-2-(hexanoylamino)hexanoic Acid (CFc000232676)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:02:03 UTC

Chemfont ID

CFc000232676

Molecule Identification

Common Name

(2S)-6-Amino-2-(hexanoylamino)hexanoic Acid

Definition

(2S)-6-Amino-2-(hexanoylamino)hexanoic Acid belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on (2S)-6-Amino-2-(hexanoylamino)hexanoic Acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-6-Amino-2-(hexanoylamino)hexanoate	Generator

Chemical Formula

C₁₂H₂₄N₂O₃

Average Molecular Weight

244.335

Monoisotopic Molecular Weight

244.178692641

IUPAC Name

6-amino-2-hexanamidohexanoic acid

Traditional Name

6-amino-2-hexanamidohexanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC(=O)NC(CCCCN)C(O)=O

InChI Identifier

InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17)

InChI Key

DEAFEFSHUVGNFC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Medium-chain fatty acid
Amino fatty acid
Fatty amide
N-acyl-amine
Fatty acyl
Fatty acid
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Primary amine
Hydrocarbon derivative
Amine
Primary aliphatic amine
Organic oxide
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Organooxygen 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	1.7 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-1.1	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	4.11	ChemAxon
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	92.42 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	65.68 m³·mol⁻¹	ChemAxon
Polarizability	28.29 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

HMDB0253148

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11594291

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22722102

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2S)-6-Amino-2-(hexanoylamino)hexanoic Acid (CFc000232676)

MOL for CFc000232676 ((2S)-6-Amino-2-(hexanoylamino)hexanoic Acid)

3D MOL for CFc000232676 ((2S)-6-Amino-2-(hexanoylamino)hexanoic Acid)

3D SDF for CFc000232676 ((2S)-6-Amino-2-(hexanoylamino)hexanoic Acid)

3D-SDF for CFc000232676 ((2S)-6-Amino-2-(hexanoylamino)hexanoic Acid)

PDB for CFc000232676 ((2S)-6-Amino-2-(hexanoylamino)hexanoic Acid)

3D PDB for CFc000232676 ((2S)-6-Amino-2-(hexanoylamino)hexanoic Acid)

SMILES for CFc000232676 ((2S)-6-Amino-2-(hexanoylamino)hexanoic Acid)

INCHI for CFc000232676 ((2S)-6-Amino-2-(hexanoylamino)hexanoic Acid)

Structure for CFc000232676 ((2S)-6-Amino-2-(hexanoylamino)hexanoic Acid)

3D Structure for CFc000232676 ((2S)-6-Amino-2-(hexanoylamino)hexanoic Acid)