(4S)-2-[3-(difluoromethoxy)phenyl]-1,3-thiazolidine-4-carboxylic acid , CAS No.1265908-19-7

CAS: 1265908-19-7 Cat. No.: S1263297 PubChem CID: 51342240

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1C(NC(S1)C2=CC(=CC=C2)OC(F)F)C(=O)O
• IUPAC Name: (4S)-2-[3-(difluoromethoxy)phenyl]-1,3-thiazolidine-4-carboxylic acid
• InChIKey: MKELJKCVNKLGPM-VEDVMXKPSA-N
• INCHI: 1S/C11H11F2NO3S/c12-11(13)17-7-3-1-2-6(4-7)9-14-8(5-18-9)10(15)16/h1-4,8-9,11,14H,5H2,(H,15,16)/t8-,9?/m1/s1
• Isomeric SMILES: C1[C@@H](NC(S1)C2=CC(=CC=C2)OC(F)F)C(=O)O
• PubChem CID: 51342240

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 Alpha amino acids
              • Level8 D-alpha-amino acids

• 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 - Alpha amino acids
• Direct Parent: D-alpha-amino acids
• Alternative Parents: Phenoxy compounds Phenol ethers Thiazolidines Amino acids Secondary amines Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: D-alpha-amino acid - Phenoxy compound - Phenol ether - Monocyclic benzene moiety - Benzenoid - Thiazolidine - Amino acid - Carboxylic acid - Monocarboxylic acid or derivatives - Secondary amine - Thioether - Dialkylthioether - Organoheterocyclic compound - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Amine - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Alkyl fluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as d-alpha-amino acids. These are alpha amino acids which have the D-configuration of the alpha-carbon atom.
• 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: 275.270 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 275.043 Da
• Monoisotopic Mass: 275.043 Da
• Topological Polar Surface Area: 83.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 306.000
• 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