(R)-N-(2,5-Dioxotetrahydrofuran-3-yl)-2-phenoxyacetamide - ≥95% , CAS No.4515-22-4

CAS: 4515-22-4 Cat. No.: R995094 Molecular Weight: 249.220

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1[C@H](C(=O)OC1=O)NC(=O)COC2=CC=CC=C2
• IUPAC Name: N-[(3R)-2,5-dioxooxolan-3-yl]-2-phenoxyacetamide
• InChIKey: JFNLOKSSJKJODB-SECBINFHSA-N
• INCHI: 1S/C12H11NO5/c14-10(7-17-8-4-2-1-3-5-8)13-9-6-11(15)18-12(9)16/h1-5,9H,6-7H2,(H,13,14)/t9-/m1/s1
• Molecular Weight: 249.220

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 N-acyl-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 - Alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids and derivatives
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers Dicarboxylic acids and derivatives Oxolanes Carboxylic acid anhydrides Secondary carboxylic acid amides Lactones Oxacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acyl-alpha amino acid or derivatives - Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Carboxylic acid anhydride - Oxolane - Secondary carboxylic acid amide - Lactone - Carboxamide group - Ether - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen 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: 249.220 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 249.064 Da
• Monoisotopic Mass: 249.064 Da
• Topological Polar Surface Area: 81.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 348.000
• 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