(4R)-1,3-Thiazinane-4-carboxylic acid , CAS No.147331-82-6

CAS: 147331-82-6 Cat. No.: R1238663 Molecular Weight: 147.2

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CSCN[C@H]1C(=O)O
• IUPAC Name: (4R)-1,3-thiazinane-4-carboxylic acid
• InChIKey: JZKHUBWXBZINMO-SCSAIBSYSA-N
• INCHI: 1S/C5H9NO2S/c7-5(8)4-1-2-9-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1
• Molecular Weight: 147.2

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: Thiazinanes Quaternary ammonium salts Carboxylic acid salts Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Azacyclic compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Amines
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: D-alpha-amino acid - 1,3-thiazinane - Quaternary ammonium salt - Carboxylic acid salt - Carboxylic acid - Monocarboxylic acid or derivatives - Thioether - Dialkylthioether - Organoheterocyclic compound - Azacycle - Carbonyl group - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic zwitterion - Organic nitrogen compound - Organic salt - Amine - Hydrocarbon derivative - Aliphatic 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: 147.200 g/mol
• XLogP3: -2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 147.035 Da
• Monoisotopic Mass: 147.035 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 118.000
• 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