(2S,3S)-3-(propylcarbamoyl)oxirane-2-carboxylic acid - ≥95% , CAS No.142685-89-0

CAS: 142685-89-0 Cat. No.: S1013143 Molecular Weight: 173.17 PubChem CID: 22850132

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCCNC(=O)C1C(O1)C(=O)O
• IUPAC Name: (2S,3S)-3-(propylcarbamoyl)oxirane-2-carboxylic acid
• InChIKey: JTINIMRTBVCZNR-WHFBIAKZSA-N
• INCHI: 1S/C7H11NO4/c1-2-3-8-6(9)4-5(12-4)7(10)11/h4-5H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-,5-/m0/s1
• Isomeric SMILES: CCCNC(=O)[C@@H]1[C@H](O1)C(=O)O
• PubChem CID: 22850132
• Molecular Weight: 173.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Epoxides
      • Subclass Oxirane carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Epoxides
• Subclass: Oxirane carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxirane carboxylic acids
• Alternative Parents: Secondary carboxylic acid amides Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Oxirane carboxylic acid - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Oxacycle - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as oxirane carboxylic acids. These are compounds containing an oxirane ring bearing a carboxylic acid group.
• 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: 173.170 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 173.069 Da
• Monoisotopic Mass: 173.069 Da
• Topological Polar Surface Area: 78.900 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 204.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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