ChemFOnt: Showing chemical card for N-lactoyl-Methionine (CFc000042594)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:11 UTC

Chemfont ID

CFc000042594

Molecule Identification

Common Name

N-lactoyl-Methionine

Definition

N-lactoyl-Methionine is lactoyl derivative of methionine. N-lactoyl-amino acids are ubiquitous pseudodipeptides of lactic acid and amino acids that are rapidly formed by reverse proteolysis. A protease, cytosolic nonspecific dipeptidase 2 (CNDP2), catalyzes their formation. The plasma levels of these metabolites strongly correlate with plasma levels of lactate and amino acid. (PMID: 25964343 )

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₈H₁₅NO₄S

Average Molecular Weight

221.27

Monoisotopic Molecular Weight

221.072179141

IUPAC Name

2-[(2S)-2-hydroxypropanamido]-4-(methylsulfanyl)butanoic acid

Traditional Name

2-[(2S)-2-hydroxypropanamido]-4-(methylsulfanyl)butanoic acid

CAS Registry Number

Not Available

SMILES

CSCCC(NC(=O)[C@H](C)O)C(O)=O

InChI Identifier

InChI=1S/C8H15NO4S/c1-5(10)7(11)9-6(8(12)13)3-4-14-2/h5-6,10H,3-4H2,1-2H3,(H,9,11)(H,12,13)/t5-,6?/m0/s1

InChI Key

UFMNJPDGXQPVJM-ZBHICJROSA-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
Hydroxy fatty acid
Thia fatty acid
Fatty acid
Fatty acyl
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Thioether
Sulfenyl compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Dialkylthioether
Organooxygen compound
Organonitrogen compound
Organosulfur compound
Organic oxide
Organopnictogen compound
Carbonyl group
Alcohol
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062182)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	10.5 g/L	ALOGPS
logP	-0.69	ALOGPS
logP	-0.36	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	3.92	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.63 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	53.23 m³·mol⁻¹	ChemAxon
Polarizability	22.25 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

HMDB0062182

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

131770418

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-lactoyl-Methionine (CFc000042594)

MOL for CFc000042594 (N-lactoyl-Methionine)

3D MOL for CFc000042594 (N-lactoyl-Methionine)

3D SDF for CFc000042594 (N-lactoyl-Methionine)

3D-SDF for CFc000042594 (N-lactoyl-Methionine)

PDB for CFc000042594 (N-lactoyl-Methionine)

3D PDB for CFc000042594 (N-lactoyl-Methionine)

SMILES for CFc000042594 (N-lactoyl-Methionine)

INCHI for CFc000042594 (N-lactoyl-Methionine)

Structure for CFc000042594 (N-lactoyl-Methionine)

3D Structure for CFc000042594 (N-lactoyl-Methionine)