(S)-Atpa , CAS No.447407

CAS: 447407 Cat. No.: S1315184 Molecular Weight: 228.24

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)C1=C(C(=O)NO1)C[C@@H](C(=O)O)N
• IUPAC Name: (2S)-2-amino-3-(5-tert-butyl-3-oxo-1,2-oxazol-4-yl)propanoic acid
• InChIKey: PIXJURSCCVBKRF-LURJTMIESA-N
• INCHI: 1S/C10H16N2O4/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)/t6-/m0/s1
• Molecular Weight: 228.24

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 L-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: L-alpha-amino acids
• Alternative Parents: Aralkylamines Isoxazoles Heteroaromatic compounds Lactams Amino acids Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: L-alpha-amino acid - Aralkylamine - Azole - Isoxazole - Heteroaromatic compound - Lactam - Amino acid - Carboxylic acid - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Azacycle - Oxacycle - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Carbonyl group - Amine - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
• External Descriptors: non-proteinogenic L-alpha-amino acid - isoxazoles

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: 228.240 g/mol
• XLogP3: -1.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 228.111 Da
• Monoisotopic Mass: 228.111 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 354.000
• 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