ChemFOnt: Showing chemical card for N-Acetyl-S-allylcysteine (CFc000220796)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:40:09 UTC

Chemfont ID

CFc000220796

Molecule Identification

Common Name

N-Acetyl-S-allylcysteine

Definition

N-Acetyl-S-allylcysteine belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom. Based on a literature review very few articles have been published on N-Acetyl-S-allylcysteine.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2R)-2-[(1-Hydroxyethylidene)amino]-3-(prop-2-en-1-ylsulfanyl)propanoate	HMDB
(2R)-2-[(1-Hydroxyethylidene)amino]-3-(prop-2-en-1-ylsulphanyl)propanoate	HMDB
(2R)-2-[(1-Hydroxyethylidene)amino]-3-(prop-2-en-1-ylsulphanyl)propanoic acid	HMDB

Chemical Formula

C₈H₁₃NO₃S

Average Molecular Weight

203.26

Monoisotopic Molecular Weight

203.061614457

IUPAC Name

(2R)-2-[(1-hydroxyethylidene)amino]-3-(prop-2-en-1-ylsulfanyl)propanoic acid

Traditional Name

(2R)-2-[(1-hydroxyethylidene)amino]-3-(prop-2-en-1-ylsulfanyl)propanoic acid

CAS Registry Number

None

SMILES

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

InChI Identifier

InChI=1S/C8H13NO3S/c1-3-4-13-5-7(8(11)12)9-6(2)10/h3,7H,1,4-5H2,2H3,(H,9,10)(H,11,12)/t7-/m0/s1

InChI Key

LKRAEHUDIUJBSF-ZETCQYMHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon 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-L-alpha-amino acids

Alternative Parents

Substituents

N-acyl-l-alpha-amino acid
Cysteine or derivatives
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Allyl sulfur compound
Carboxylic acid
Monocarboxylic acid or derivatives
Thioether
Sulfenyl compound
Dialkylthioether
Organic nitrogen compound
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.95 g/L	ALOGPS
logP	0.45	ALOGPS
logP	1.12	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	4.06	ChemAxon
pKa (Strongest Basic)	1.25	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	69.89 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	52.05 m³·mol⁻¹	ChemAxon
Polarizability	20.87 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

HMDB0240543

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093738

KNApSAcK ID

Not Available

Chemspider ID

134378

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

152467

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-allylcysteine (CFc000220796)

MOL for CFc000220796 (N-Acetyl-S-allylcysteine)

3D MOL for CFc000220796 (N-Acetyl-S-allylcysteine)

3D SDF for CFc000220796 (N-Acetyl-S-allylcysteine)

3D-SDF for CFc000220796 (N-Acetyl-S-allylcysteine)

PDB for CFc000220796 (N-Acetyl-S-allylcysteine)

3D PDB for CFc000220796 (N-Acetyl-S-allylcysteine)

SMILES for CFc000220796 (N-Acetyl-S-allylcysteine)

INCHI for CFc000220796 (N-Acetyl-S-allylcysteine)

Structure for CFc000220796 (N-Acetyl-S-allylcysteine)

3D Structure for CFc000220796 (N-Acetyl-S-allylcysteine)