Benzyl ((2-benzylprop-2-enoyl)amino)acetate - ≥95% , CAS No.87428-99-7

CAS: 87428-99-7 Cat. No.: B1332382 Peso molecular: 309.36 Número EC: 700-811-6 PubChem CID: 13242778

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C=C(CC1=CC=CC=C1)C(=O)NCC(=O)OCC2=CC=CC=C2
• IUPAC Name: benzyl 2-(2-benzylprop-2-enoylamino)acetate
• InChIKey: YKINYFHTXSOMQZ-UHFFFAOYSA-N
• INCHI: 1S/C19H19NO3/c1-15(12-16-8-4-2-5-9-16)19(22)20-13-18(21)23-14-17-10-6-3-7-11-17/h2-11H,1,12-14H2,(H,20,22)
• Isómeros SMILES: C=C(CC1=CC=CC=C1)C(=O)NCC(=O)OCC2=CC=CC=C2
• PubChem CID: 13242778
• Peso molecular: 309.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase 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
• Clase: 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: Alpha amino acid esters Benzyloxycarbonyls Fatty amides Secondary carboxylic acid amides Carboxylic acid esters Monocarboxylic acids and derivatives Organopnictogen compounds 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 - Benzyloxycarbonyl - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Fatty amide - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 309.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 309.136 Da
• Monoisotopic Mass: 309.136 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 407.000
• 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