2-Benzamido-3-methoxy-3-oxopropyl benzoate - ≥95% , CAS No.1239450-42-0

CAS: 1239450-42-0 Cat. No.: B732884 Molecular Weight: 327.34 PubChem CID: 46872911

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)C(COC(=O)C1=CC=CC=C1)NC(=O)C2=CC=CC=C2
• IUPAC Name: (2-benzamido-3-methoxy-3-oxopropyl) benzoate
• InChIKey: MDDRCWVRHYLORR-UHFFFAOYSA-N
• INCHI: 1S/C18H17NO5/c1-23-18(22)15(19-16(20)13-8-4-2-5-9-13)12-24-17(21)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3,(H,19,20)
• Isomeric SMILES: COC(=O)C(COC(=O)C1=CC=CC=C1)NC(=O)C2=CC=CC=C2
• PubChem CID: 46872911
• Molecular Weight: 327.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 Hippuric acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides
• Direct Parent: Hippuric acids and derivatives
• Alternative Parents: N-acyl-alpha amino acids and derivatives Alpha amino acid esters Benzoic acid esters Benzoyl derivatives Methyl esters Secondary carboxylic acid amides Monocarboxylic acids and derivatives Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid ester - N-acyl-alpha amino acid or derivatives - Hippuric acid or derivatives - Alpha-amino acid or derivatives - Benzoate ester - Benzoyl - Methyl ester - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hippuric acids and derivatives. These are compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine.
• 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: 327.300 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 327.111 Da
• Monoisotopic Mass: 327.111 Da
• Topological Polar Surface Area: 81.700 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 439.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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