ChemFOnt: Showing chemical card for N-alpha-acetyl lysine methyl ester (CFc000283946)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:37:41 UTC

Chemfont ID

CFc000283946

Molecule Identification

Common Name

N-alpha-acetyl lysine methyl ester

Definition

N-alpha-acetyl lysine methyl ester is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). N-alpha-acetyl lysine methyl ester can be found in a number of food items such as sesbania flower, rambutan, cloud ear fungus, and banana, which makes N-alpha-acetyl lysine methyl ester a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₁₆N₂O₃

Average Molecular Weight

200.237

Monoisotopic Molecular Weight

200.115543803

IUPAC Name

(5-acetamido-6-methoxy-6-oxohexyl)azaniumyl

Traditional Name

(5-acetamido-6-methoxy-6-oxohexyl)ammonio

CAS Registry Number

Not Available

SMILES

COC(=O)C(CCCC[N+])NC(C)=O

InChI Identifier

InChI=1S/C9H16N2O3/c1-7(12)11-8(9(13)14-2)5-3-4-6-10/h8H,3-6H2,1-2H3,(H,11,12)/q+1

InChI Key

PWYMVEZNECQGRS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) 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 and derivatives

Alternative Parents

Substituents

Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
Fatty acid ester
Fatty acyl
Methyl ester
Acetamide
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organic cation
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	1.86 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-1.6	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	12.52	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	78.46 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	50.5 m³·mol⁻¹	ChemAxon
Polarizability	21.36 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB031045

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 N-alpha-acetyl lysine methyl ester (CFc000283946)

MOL for CFc000283946 (N-alpha-acetyl lysine methyl ester)

3D MOL for CFc000283946 (N-alpha-acetyl lysine methyl ester)

3D SDF for CFc000283946 (N-alpha-acetyl lysine methyl ester)

3D-SDF for CFc000283946 (N-alpha-acetyl lysine methyl ester)

PDB for CFc000283946 (N-alpha-acetyl lysine methyl ester)

3D PDB for CFc000283946 (N-alpha-acetyl lysine methyl ester)

SMILES for CFc000283946 (N-alpha-acetyl lysine methyl ester)

INCHI for CFc000283946 (N-alpha-acetyl lysine methyl ester)

Structure for CFc000283946 (N-alpha-acetyl lysine methyl ester)

3D Structure for CFc000283946 (N-alpha-acetyl lysine methyl ester)