ChemFOnt: Showing chemical card for (2S)-2-[[(2R)-2-[(2-Methylphenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid (CFc000229407)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:56:05 UTC

Chemfont ID

CFc000229407

Molecule Identification

Common Name

(2S)-2-[[(2R)-2-[(2-Methylphenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid

Definition

NEP-IN-2 belongs to the class of organic compounds known as methionine and derivatives. Methionine and derivatives are compounds containing methionine or a derivative thereof resulting from reaction of methionine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on NEP-IN-2.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-({1-hydroxy-2-[(2-methylphenyl)methyl]-3-sulfanylpropylidene}amino)-4-(methylsulfanyl)butanoate	Generator
2-({1-hydroxy-2-[(2-methylphenyl)methyl]-3-sulphanylpropylidene}amino)-4-(methylsulphanyl)butanoate	Generator
2-({1-hydroxy-2-[(2-methylphenyl)methyl]-3-sulphanylpropylidene}amino)-4-(methylsulphanyl)butanoic acid	Generator

Chemical Formula

C₁₆H₂₃NO₃S₂

Average Molecular Weight

341.48

Monoisotopic Molecular Weight

341.111935953

IUPAC Name

2-{2-[(2-methylphenyl)methyl]-3-sulfanylpropanamido}-4-(methylsulfanyl)butanoic acid

Traditional Name

2-{2-[(2-methylphenyl)methyl]-3-sulfanylpropanamido}-4-(methylsulfanyl)butanoic acid

CAS Registry Number

Not Available

SMILES

CSCCC(NC(=O)C(CS)CC1=CC=CC=C1C)C(O)=O

InChI Identifier

InChI=1S/C16H23NO3S2/c1-11-5-3-4-6-12(11)9-13(10-21)15(18)17-14(16(19)20)7-8-22-2/h3-6,13-14,21H,7-10H2,1-2H3,(H,17,18)(H,19,20)

InChI Key

FGXXIAHRYGHABD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methionine and derivatives. Methionine and derivatives are compounds containing methionine or a derivative thereof resulting from reaction of methionine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Methionine and derivatives

Alternative Parents

Substituents

Methionine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Thia fatty acid
Toluene
Monocyclic benzene moiety
Fatty amide
Fatty acyl
Benzenoid
Carboxamide group
Secondary carboxylic acid amide
Dialkylthioether
Monocarboxylic acid or derivatives
Carboxylic acid
Alkylthiol
Thioether
Sulfenyl compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.018 g/L	ALOGPS
logP	2.55	ALOGPS
logP	3.2	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.15	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	66.4 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	93.77 m³·mol⁻¹	ChemAxon
Polarizability	36.84 Å³	ChemAxon
Number of Rings	1	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

HMDB0257948

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5290605

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6914729

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2S)-2-[[(2R)-2-[(2-Methylphenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid (CFc000229407)

MOL for CFc000229407 ((2S)-2-[[(2R)-2-[(2-Methylphenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid)

3D MOL for CFc000229407 ((2S)-2-[[(2R)-2-[(2-Methylphenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid)

3D SDF for CFc000229407 ((2S)-2-[[(2R)-2-[(2-Methylphenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid)

3D-SDF for CFc000229407 ((2S)-2-[[(2R)-2-[(2-Methylphenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid)

PDB for CFc000229407 ((2S)-2-[[(2R)-2-[(2-Methylphenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid)

3D PDB for CFc000229407 ((2S)-2-[[(2R)-2-[(2-Methylphenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid)

SMILES for CFc000229407 ((2S)-2-[[(2R)-2-[(2-Methylphenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid)

INCHI for CFc000229407 ((2S)-2-[[(2R)-2-[(2-Methylphenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid)

Structure for CFc000229407 ((2S)-2-[[(2R)-2-[(2-Methylphenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid)

3D Structure for CFc000229407 ((2S)-2-[[(2R)-2-[(2-Methylphenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid)