ChemFOnt: Showing chemical card for N-acetyl-S-(N-allylthiocarbamoyl)-L-cysteine (CFc000040478)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:41:59 UTC

Chemfont ID

CFc000040478

Molecule Identification

Common Name

N-acetyl-S-(N-allylthiocarbamoyl)-L-cysteine

Definition

N-acetyl-S-(N-allylthiocarbamoyl)-L-cysteine belongs to the family of Alpha Amino Acids and Derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[(1-Hydroxyethylidene)amino]-3-{[(prop-2-en-1-yl)thio(carbonoimidyl)]sulfanyl}propanoate	Generator
2-[(1-Hydroxyethylidene)amino]-3-{[(prop-2-en-1-yl)thio(carbonoimidyl)]sulphanyl}propanoate	Generator
2-[(1-Hydroxyethylidene)amino]-3-{[(prop-2-en-1-yl)thio(carbonoimidyl)]sulphanyl}propanoic acid	Generator
Ac-atc-cys	MeSH
N-Acetyl-S-(N-allylthiocarbamoyl)-L-cysteine	MeSH
N-Acetyl-S-(N-allylthiocarbamoyl)cysteine	MeSH

Chemical Formula

C₉H₁₄N₂O₃S₂

Average Molecular Weight

262.349

Monoisotopic Molecular Weight

262.044583704

IUPAC Name

2-acetamido-3-{[(prop-2-en-1-yl)carbamothioyl]sulfanyl}propanoic acid

Traditional Name

2-acetamido-3-{[(prop-2-en-1-yl)carbamothioyl]sulfanyl}propanoic acid

CAS Registry Number

Not Available

SMILES

CC(=O)NC(CSC(=S)NCC=C)C(O)=O

InChI Identifier

InChI=1S/C9H14N2O3S2/c1-3-4-10-9(15)16-5-7(8(13)14)11-6(2)12/h3,7H,1,4-5H2,2H3,(H,10,15)(H,11,12)(H,13,14)

InChI Key

DJFUZUUKZXAXBZ-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
Acetamide
Dithiocarbamic acid ester
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Sulfenyl compound
Organopnictogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Urine (PMID: 8000299)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.093 g/L	ALOGPS
logP	0.54	ALOGPS
logP	0.64	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	4.06	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	78.43 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	67.86 m³·mol⁻¹	ChemAxon
Polarizability	26.43 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

HMDB0060011

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

5744015

PDB ID

Not Available

ChEBI ID

89611

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-acetyl-S-(N-allylthiocarbamoyl)-L-cysteine (CFc000040478)

MOL for CFc000040478 (N-acetyl-S-(N-allylthiocarbamoyl)-L-cysteine)

3D MOL for CFc000040478 (N-acetyl-S-(N-allylthiocarbamoyl)-L-cysteine)

3D SDF for CFc000040478 (N-acetyl-S-(N-allylthiocarbamoyl)-L-cysteine)

3D-SDF for CFc000040478 (N-acetyl-S-(N-allylthiocarbamoyl)-L-cysteine)

PDB for CFc000040478 (N-acetyl-S-(N-allylthiocarbamoyl)-L-cysteine)

3D PDB for CFc000040478 (N-acetyl-S-(N-allylthiocarbamoyl)-L-cysteine)

SMILES for CFc000040478 (N-acetyl-S-(N-allylthiocarbamoyl)-L-cysteine)

INCHI for CFc000040478 (N-acetyl-S-(N-allylthiocarbamoyl)-L-cysteine)

Structure for CFc000040478 (N-acetyl-S-(N-allylthiocarbamoyl)-L-cysteine)

3D Structure for CFc000040478 (N-acetyl-S-(N-allylthiocarbamoyl)-L-cysteine)