ChemFOnt: Showing chemical card for N-Acetyl-S-benzyl-L-cysteine (CFc000234586)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:05:35 UTC

Chemfont ID

CFc000234586

Molecule Identification

Common Name

N-Acetyl-S-benzyl-L-cysteine

Definition

N-Acetyl-S-benzyl-L-cysteine 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 a small amount of articles have been published on N-Acetyl-S-benzyl-L-cysteine.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₂H₁₅NO₃S

Average Molecular Weight

253.32

Monoisotopic Molecular Weight

253.077264521

IUPAC Name

3-(benzylsulfanyl)-2-acetamidopropanoic acid

Traditional Name

3-(benzylsulfanyl)-2-acetamidopropanoic acid

CAS Registry Number

Not Available

SMILES

CC(=O)NC(CSCC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C12H15NO3S/c1-9(14)13-11(12(15)16)8-17-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)

InChI Key

BJUXDERNWYKSIQ-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
Cysteine or derivatives
Monocyclic benzene moiety
Benzenoid
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Thioether
Sulfenyl compound
Dialkylthioether
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
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	0.2 g/L	ALOGPS
logP	1.25	ALOGPS
logP	1.3	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.99	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.4 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	66.98 m³·mol⁻¹	ChemAxon
Polarizability	26.69 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

HMDB0255061

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

487714

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

561045

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-Acetyl-S-benzyl-L-cysteine (CFc000234586)

MOL for CFc000234586 (N-Acetyl-S-benzyl-L-cysteine)

3D MOL for CFc000234586 (N-Acetyl-S-benzyl-L-cysteine)

3D SDF for CFc000234586 (N-Acetyl-S-benzyl-L-cysteine)

3D-SDF for CFc000234586 (N-Acetyl-S-benzyl-L-cysteine)

PDB for CFc000234586 (N-Acetyl-S-benzyl-L-cysteine)

3D PDB for CFc000234586 (N-Acetyl-S-benzyl-L-cysteine)

SMILES for CFc000234586 (N-Acetyl-S-benzyl-L-cysteine)

INCHI for CFc000234586 (N-Acetyl-S-benzyl-L-cysteine)

Structure for CFc000234586 (N-Acetyl-S-benzyl-L-cysteine)

3D Structure for CFc000234586 (N-Acetyl-S-benzyl-L-cysteine)