N-Acetyl-S-allyl-L-cysteine - ≥97% , CAS No.23127-41-5

CAS: 23127-41-5 Cat. No.: N351953 Molecular Weight: 203.26

GRADE & PURITY ≥97%

Synonyms

N-Acetyl-S-allylcysteine | N-Acetyl-S-allyl-L-cysteine | HY-114976 | CHEBI:189718 | L-Cysteine, N-acetyl-S-2-propen-1-yl- | DTXSID20945803 | (R)-2-Acetamido-3-(allylthio)propanoic acid | SCHEMBL4668975 | starbld0019571 | N-Acetyl-S-2-propen-1-yl-L-cystein

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

N-Acetyl-S-allyl-L-cysteine is a component of garlic which revealed antiplatelet, antithrombotic activity, and reduced LDL oxidation which indicated their possible use for treatment of cardiovascular disease.

Specifications

Synonyms

N-Acetyl-S-allylcysteine | N-Acetyl-S-allyl-L-cysteine | HY-114976 | CHEBI:189718 | L-Cysteine, N-acetyl-S-2-propen-1-yl- | DTXSID20945803 | (R)-2-Acetamido-3-(allylthio)propanoic acid | SCHEMBL4668975 | starbld0019571 | N-Acetyl-S-2-propen-1-yl-L-cystein

Specifications & Purity

≥97%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(=O)NC(CSCC=C)C(=O)O
• IUPAC Name: (2R)-2-acetamido-3-prop-2-enylsulfanylpropanoic acid
• InChIKey: LKRAEHUDIUJBSF-ZETCQYMHSA-N
• 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
• Isomeric SMILES: CC(=O)N[C@@H](CSCC=C)C(=O)O
• Molecular Weight: 203.26
• Reaxy-Rn: 2097653
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2097653&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-acyl-alpha amino acids and derivatives
              • Level8 N-acyl-alpha amino acids
                • Level9 N-acyl-L-alpha-amino acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives - N-acyl-alpha amino acids and derivatives - N-acyl-alpha amino acids
• Direct Parent: N-acyl-L-alpha-amino acids
• Alternative Parents: Cysteine and derivatives Acetamides Secondary carboxylic acid amides Allyl sulfur compounds Sulfenyl compounds Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• 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
• Description: This compound 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.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Melt Point(°C): 120-122° C
• Molecular Weight: 203.260 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 203.062 Da
• Monoisotopic Mass: 203.062 Da
• Topological Polar Surface Area: 91.700 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 206.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1