2-[(2-Amino-2-carboxyethyl)thio]butanedioic acid - ≥95% , CAS No.34317-60-7

CAS: 34317-60-7 Cat. No.: T770509 Molecular Weight: 237.23

GRADE & PURITY ≥95%

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Protected from light, Room temperature, Argon charged

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C(C(C(=O)O)SCC(C(=O)O)N)C(=O)O
• InChIKey: XPKKFTKCRVIDAG-UHFFFAOYSA-N
• INCHI: 1S/C7H11NO6S/c8-3(6(11)12)2-15-4(7(13)14)1-5(9)10/h3-4H,1-2,8H2,(H,9,10)(H,11,12)(H,13,14)
• Isomeric SMILES: C(C(C(=O)O)SCC(C(=O)O)N)C(=O)O
• Molecular Weight: 237.23

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

• 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
• Direct Parent: Cysteine and derivatives
• Alternative Parents: Alpha amino acids Tricarboxylic acids and derivatives Thia fatty acids Amino acids Sulfenyl compounds Dialkylthioethers Carboxylic acids Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Cysteine or derivatives - Alpha-amino acid - Tricarboxylic acid or derivatives - Thia fatty acid - Fatty acyl - Amino acid - Carboxylic acid - Thioether - Dialkylthioether - Sulfenyl compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic oxygen compound - Carbonyl group - Amine - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as cysteine and derivatives. These are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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

• Boil Point(°C): 458.1±45.0°C(Predicted)
• Molecular Weight: 237.230 g/mol
• XLogP3: -3.600
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 237.031 Da
• Monoisotopic Mass: 237.031 Da
• Topological Polar Surface Area: 163.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 268.000
• 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