ChemFOnt: Showing chemical card for 2,5-Bis(acetylamino)pentanoic acid (CFc000222361)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:43:05 UTC

Chemfont ID

CFc000222361

Molecule Identification

Common Name

2,5-Bis(acetylamino)pentanoic acid

Definition

2,5-Bis(acetylamino)pentanoic 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 2,5-Bis(acetylamino)pentanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,5-Bis(acetylamino)pentanoate	Generator
2,5-Bis[(1-hydroxyethylidene)amino]pentanoate	HMDB

Chemical Formula

C₉H₁₆N₂O₄

Average Molecular Weight

216.237

Monoisotopic Molecular Weight

216.111007003

IUPAC Name

2,5-diacetamidopentanoic acid

Traditional Name

2,5-diacetamidopentanoic acid

CAS Registry Number

Not Available

SMILES

CC(=O)NCCCC(NC(C)=O)C(O)=O

InChI Identifier

InChI=1S/C9H16N2O4/c1-6(12)10-5-3-4-8(9(14)15)11-7(2)13/h8H,3-5H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.14 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-1.5	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.94	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	95.5 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	52.1 m³·mol⁻¹	ChemAxon
Polarizability	22.16 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

HMDB0242108

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8573834

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10398396

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,5-Bis(acetylamino)pentanoic acid (CFc000222361)

MOL for CFc000222361 (2,5-Bis(acetylamino)pentanoic acid)

3D MOL for CFc000222361 (2,5-Bis(acetylamino)pentanoic acid)

3D SDF for CFc000222361 (2,5-Bis(acetylamino)pentanoic acid)

3D-SDF for CFc000222361 (2,5-Bis(acetylamino)pentanoic acid)

PDB for CFc000222361 (2,5-Bis(acetylamino)pentanoic acid)

3D PDB for CFc000222361 (2,5-Bis(acetylamino)pentanoic acid)

SMILES for CFc000222361 (2,5-Bis(acetylamino)pentanoic acid)

INCHI for CFc000222361 (2,5-Bis(acetylamino)pentanoic acid)

Structure for CFc000222361 (2,5-Bis(acetylamino)pentanoic acid)

3D Structure for CFc000222361 (2,5-Bis(acetylamino)pentanoic acid)