ChemFOnt: Showing chemical card for N-Acetylaminooctanoic acid (CFc000040222)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:41:36 UTC

Chemfont ID

CFc000040222

Molecule Identification

Common Name

N-Acetylaminooctanoic acid

Definition

N-Acetylaminooctanoic acid belongs to the family of N-acyl-alpha Amino Acids and Derivatives. These are compounds containing an alpha amino acid which bears an acyl group at his terminal nitrogen atom.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-Acetylaminooctanoate	Generator
N-Acetyl-2-aminooctanoic acid	HMDB
2-[(1-Hydroxyethylidene)amino]octanoate	Generator
2-(Acetylamino)octanoic acid	MeSH

Chemical Formula

C₁₀H₁₉NO₃

Average Molecular Weight

201.2628

Monoisotopic Molecular Weight

201.136493479

IUPAC Name

2-[(1-hydroxyethylidene)amino]octanoic acid

Traditional Name

2-[(1-hydroxyethylidene)amino]octanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCC(N=C(C)O)C(O)=O

InChI Identifier

InChI=1S/C10H19NO3/c1-3-4-5-6-7-9(10(13)14)11-8(2)12/h9H,3-7H2,1-2H3,(H,11,12)(H,13,14)

InChI Key

JJGNMSOJTSABGA-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 acid
Fatty acyl
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Organopnictogen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Urine (PMID: 2338430)

Cellular substructure

Membrane (HMDB: HMDB0059745)

Source

Exogenous

Exogenous (HMDB: HMDB0059745)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.48 g/L	ALOGPS
logP	1.81	ALOGPS
logP	2.36	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	4.38	ChemAxon
pKa (Strongest Basic)	1.85	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	69.89 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	53.39 m³·mol⁻¹	ChemAxon
Polarizability	22.61 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0059745

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

95555

PDB ID

Not Available

ChEBI ID

89901

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-Acetylaminooctanoic acid (CFc000040222)

MOL for CFc000040222 (N-Acetylaminooctanoic acid)

3D MOL for CFc000040222 (N-Acetylaminooctanoic acid)

3D SDF for CFc000040222 (N-Acetylaminooctanoic acid)

3D-SDF for CFc000040222 (N-Acetylaminooctanoic acid)

PDB for CFc000040222 (N-Acetylaminooctanoic acid)

3D PDB for CFc000040222 (N-Acetylaminooctanoic acid)

SMILES for CFc000040222 (N-Acetylaminooctanoic acid)

INCHI for CFc000040222 (N-Acetylaminooctanoic acid)

Structure for CFc000040222 (N-Acetylaminooctanoic acid)

3D Structure for CFc000040222 (N-Acetylaminooctanoic acid)