Sbb015208 - ≥95% , CAS No.294669-00-4

CAS: 294669-00-4 Cat. No.: S1047352 Fórmula: C₆H₁₁NO₅S Peso molecular: 209.22 PubChem CID: 2772235

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥95%

Nomes e identificadores

• Sorrisos canónicos: C1C(C(CS1(=O)=O)O)NCC(=O)O
• IUPAC Name: 2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]acetic acid
• InChIKey: STVZCHIOQLIKAY-UHFFFAOYSA-N
• INCHI: 1S/C6H11NO5S/c8-5-3-13(11,12)2-4(5)7-1-6(9)10/h4-5,7-8H,1-3H2,(H,9,10)
• SMILES isoméricas: C1C(C(CS1(=O)=O)O)NCC(=O)O
• PubChem CID: 2772235
• Peso molecular: 209.22

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 acids

• 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 acids
• Alternative Parents: Thiolanes Sulfones Secondary alcohols Amino acids 1,2-aminoalcohols Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid - Thiolane - Sulfone - 1,2-aminoalcohol - Amino acid - Secondary alcohol - Carboxylic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Secondary amine - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Amine - Organic oxygen compound - Alcohol - Aliphatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
• 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: 209.220 g/mol
• XLogP3: -4.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 209.036 Da
• Monoisotopic Mass: 209.036 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 293.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1