ChemFOnt: Showing chemical card for n2-Acetyl,n6-methyllysine (CFc000222437)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:43:13 UTC

Chemfont ID

CFc000222437

Molecule Identification

Common Name

n2-Acetyl,n6-methyllysine

Definition

n2-Acetyl,n6-methyllysine 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 n2-Acetyl,n6-methyllysine.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₁₈N₂O₃

Average Molecular Weight

202.254

Monoisotopic Molecular Weight

202.131742448

IUPAC Name

(2S)-2-[(1-hydroxyethylidene)amino]-6-(methylamino)hexanoic acid

Traditional Name

(2S)-2-[(1-hydroxyethylidene)amino]-6-(methylamino)hexanoic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](CCCCNC)(N=C(C)O)C(O)=O

InChI Identifier

InChI=1S/C9H18N2O3/c1-7(12)11-8(9(13)14)5-3-4-6-10-2/h8,10H,3-6H2,1-2H3,(H,11,12)(H,13,14)/t8-/m0/s1

InChI Key

MKWKYAGEJHBUOX-QMMMGPOBSA-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 acyl
Fatty acid
Amino acid
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Monocarboxylic acid or derivatives
Secondary aliphatic amine
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
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
logP	-2.2	ChemAxon
pKa (Strongest Acidic)	4.01	ChemAxon
pKa (Strongest Basic)	10.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	81.92 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	52.55 m³·mol⁻¹	ChemAxon
Polarizability	21.86 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

HMDB0242186

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

62887367

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131864122

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for n2-Acetyl,n6-methyllysine (CFc000222437)

MOL for CFc000222437 (n2-Acetyl,n6-methyllysine)

3D MOL for CFc000222437 (n2-Acetyl,n6-methyllysine)

3D SDF for CFc000222437 (n2-Acetyl,n6-methyllysine)

3D-SDF for CFc000222437 (n2-Acetyl,n6-methyllysine)

PDB for CFc000222437 (n2-Acetyl,n6-methyllysine)

3D PDB for CFc000222437 (n2-Acetyl,n6-methyllysine)

SMILES for CFc000222437 (n2-Acetyl,n6-methyllysine)

INCHI for CFc000222437 (n2-Acetyl,n6-methyllysine)

Structure for CFc000222437 (n2-Acetyl,n6-methyllysine)

3D Structure for CFc000222437 (n2-Acetyl,n6-methyllysine)