Diethyl 2-acetamido-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate , CAS No.114872-59-2

CAS: 114872-59-2 Cat. No.: D1307573 Molecular Weight: 375.34 PubChem CID: 3120443

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(CC1=CC=C(C=C1)C(F)(F)F)(C(=O)OCC)NC(=O)C
• IUPAC Name: diethyl 2-acetamido-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate
• InChIKey: LXAJIJSLEAJJLQ-UHFFFAOYSA-N
• INCHI: 1S/C17H20F3NO5/c1-4-25-14(23)16(21-11(3)22,15(24)26-5-2)10-12-6-8-13(9-7-12)17(18,19)20/h6-9H,4-5,10H2,1-3H3,(H,21,22)
• Isomeric SMILES: CCOC(=O)C(CC1=CC=C(C=C1)C(F)(F)F)(C(=O)OCC)NC(=O)C
• PubChem CID: 3120443
• Molecular Weight: 375.34

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: Trifluoromethylbenzenes Amphetamines and derivatives Fatty acid esters Dicarboxylic acids and derivatives Acetamides Secondary carboxylic acid amides Carboxylic acid esters Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-acyl-alpha amino acid or derivatives - Amphetamine or derivatives - Trifluoromethylbenzene - Fatty acid ester - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Fatty acyl - Benzenoid - Acetamide - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Alkyl halide - Alkyl fluoride - Carbonyl group - Organic oxygen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic 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: 375.340 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 375.129 Da
• Monoisotopic Mass: 375.129 Da
• Topological Polar Surface Area: 81.700 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 495.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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