S-(2-(4-(Carboxymethoxy)-2,3-dichlorobenzoyl)butyl)-L-cysteine - ≥97% , CAS No.51246-37-8

CAS: 51246-37-8 Cat. No.: S944013 Molecular Weight: 424.3 PubChem CID: 71316436

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCC(CSCC(C(=O)O)N)C(=O)C1=C(C(=C(C=C1)OCC(=O)O)Cl)Cl
• IUPAC Name: (2R)-2-amino-3-[2-[4-(carboxymethoxy)-2,3-dichlorobenzoyl]butylsulfanyl]propanoic acid
• InChIKey: MBVLLFXKDHUWAH-HTLJXXAVSA-N
• INCHI: 1S/C16H19Cl2NO6S/c1-2-8(6-26-7-10(19)16(23)24)15(22)9-3-4-11(14(18)13(9)17)25-5-12(20)21/h3-4,8,10H,2,5-7,19H2,1H3,(H,20,21)(H,23,24)/t8?,10-/m0/s1
• Isomeric SMILES: CCC(CSC[C@@H](C(=O)O)N)C(=O)C1=C(C(=C(C=C1)OCC(=O)O)Cl)Cl
• PubChem CID: 71316436
• Molecular Weight: 424.3

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 Cysteine and derivatives
              • Level8 L-cysteine-S-conjugates

• 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 - Cysteine and derivatives
• Direct Parent: L-cysteine-S-conjugates
• Alternative Parents: Alkyl-phenylketones Butyrophenones Phenoxyacetic acid derivatives L-alpha-amino acids Aryl alkyl ketones Benzoyl derivatives Dichlorobenzenes Phenoxy compounds Phenol ethers Alkyl aryl ethers Dicarboxylic acids and derivatives Aryl chlorides Vinylogous halides Amino acids Dialkylthioethers Carboxylic acids Sulfenyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organochlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: L-cysteine-s-conjugate - Alkyl-phenylketone - Phenoxyacetate - Butyrophenone - Alpha-amino acid - L-alpha-amino acid - Phenylketone - 1,2-dichlorobenzene - Phenoxy compound - Phenol ether - Benzoyl - Aryl ketone - Aryl alkyl ketone - Halobenzene - Alkyl aryl ether - Chlorobenzene - Aryl halide - Aryl chloride - Dicarboxylic acid or derivatives - Benzenoid - Monocyclic benzene moiety - Vinylogous halide - Ketone - Amino acid - Dialkylthioether - Sulfenyl compound - Thioether - Carboxylic acid - Ether - Organooxygen compound - Organosulfur compound - Primary amine - Carbonyl group - Amine - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organochloride - Primary aliphatic amine - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as l-cysteine-s-conjugates. These are compounds containing L-cysteine where the thio-group is conjugated.
• 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

• Molecular Weight: 424.300 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 11
• Exact Mass: 423.031 Da
• Monoisotopic Mass: 423.031 Da
• Topological Polar Surface Area: 152.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 509.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1