methyl D-cysteinate - ≥98% , CAS No.88806-98-8

CAS: 88806-98-8 Cat. No.: M690640 Fórmula: C₄H₉NO₂S Peso molecular: 135.19 PubChem CID: 443999

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥98%

Propriedades do produto

• ALogP: -0.5

Nomes e identificadores

• Sorrisos canónicos: COC(=O)C(CS)N
• IUPAC Name: methyl (2S)-2-amino-3-sulfanylpropanoate
• InChIKey: MCYHPZGUONZRGO-GSVOUGTGSA-N
• INCHI: 1S/C4H9NO2S/c1-7-4(6)3(5)2-8/h3,8H,2,5H2,1H3/t3-/m1/s1
• SMILES isoméricas: COC(=O)[C@@H](CS)N
• PubChem CID: 443999
• Peso molecular: 135.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Cysteine and derivatives Methyl esters Monocarboxylic acids and derivatives Alkylthiols Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-amino acid ester - Cysteine or derivatives - Methyl ester - Carboxylic acid ester - Alkylthiol - Monocarboxylic acid or derivatives - Organic nitrogen compound - Hydrocarbon derivative - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Primary aliphatic amine - Organopnictogen compound - Carbonyl group - Amine - Organic oxygen compound - Aliphatic acyclic compound
• Descrição: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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

Propriedades químicas e físicas

• Peso molecular: 135.190 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 135.035 Da
• Monoisotopic Mass: 135.035 Da
• Topological Polar Surface Area: 53.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 86.100
• 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