Leucogen - ≥99% , CAS No.1950-36-3

CAS: 1950-36-3 Cat. No.: L695382 PubChem CID: 101105

GRADE & PURITY ≥99%

Storage

Room temperature

Specifications

Specifications & Purity

≥99%

Storage

Room temperature

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(C1NC(CS1)C(=O)O)C2=CC=CC=C2
• IUPAC Name: 2-(2-ethoxy-2-oxo-1-phenylethyl)-1,3-thiazolidine-4-carboxylic acid
• InChIKey: XDBMTQVSHNQIFU-UHFFFAOYSA-N
• INCHI: 1S/C14H17NO4S/c1-2-19-14(18)11(9-6-4-3-5-7-9)12-15-10(8-20-12)13(16)17/h3-7,10-12,15H,2,8H2,1H3,(H,16,17)
• Isomeric SMILES: CCOC(=O)C(C1NC(CS1)C(=O)O)C2=CC=CC=C2
• Alternate CAS: 1950-36-3
• PubChem CID: 101105
• NSC Number: 400257
• MeSH Entry Terms: ethyl-4-carboxy alpha-phenyl-1,2-thiazolidine acetate;leucogen;Leukogen;Leyk

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

• 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
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Dicarboxylic acids and derivatives Benzene and substituted derivatives Thiazolidines Carboxylic acid esters Amino acids Thiohemiaminal derivatives Dialkylthioethers Dialkylamines Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Benzenoid - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Thiazolidine - Amino acid - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Dialkylthioether - Hemithioaminal - Thioether - Secondary amine - Secondary aliphatic amine - Carboxylic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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: 295.360 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 295.088 Da
• Monoisotopic Mass: 295.088 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 357.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1