Deacetyl racecadotril - ≥95% , CAS No.81110-69-2

CAS: 81110-69-2 Cat. No.: D952717 Formule: C₁₉H₂₁NO₃S Poids moléculaire: 343.44 PubChem CID: 15003871

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Pureté

≥95%

Noms et identifiants

• Sourires canoniques: C1=CC=C(C=C1)CC(CS)C(=O)NCC(=O)OCC2=CC=CC=C2
• IUPAC Name: benzyl 2-[(2-benzyl-3-sulfanylpropanoyl)amino]acetate
• InChIKey: LFABBWTUJCBFQG-UHFFFAOYSA-N
• INCHI: 1S/C19H21NO3S/c21-18(23-13-16-9-5-2-6-10-16)12-20-19(22)17(14-24)11-15-7-3-1-4-8-15/h1-10,17,24H,11-14H2,(H,20,22)
• Isomères SMILES: C1=CC=C(C=C1)CC(CS)C(=O)NCC(=O)OCC2=CC=CC=C2
• PubChem CID: 15003871
• Poids moléculaire: 343.44

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe 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
• Classe: 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 Alkylthiols 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 amide - Benzenoid - Fatty acyl - Carboxylic acid ester - Carboxamide group - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Alkylthiol - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - 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

Propriétés chimiques et physiques

• Poids moléculaire: 343.400 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 343.124 Da
• Monoisotopic Mass: 343.124 Da
• Topological Polar Surface Area: 56.400 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 390.000
• 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