Racecadotril Impurity C - ≥95% , CAS No.124735-06-4

CAS: 124735-06-4 Cat. No.: H351973 Fórmula: C₁₄H₁₇NO₄S Peso molecular: 295.35

GRADE & PURITY ≥95%

Synonyms

2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetic acid | 2-[[2-(Acetylsulfanylmethyl)-3-phenyl-propanoyl]amino]acetic acid | MFCD01937963 | DTXSID00924919 | UNII-6V054NE7TB | GLYCINE, N-(2-((ACETYLTHIO)METHYL)-1-OXO-3-PHENYLPROPYL)-, (+/-)- | Q2

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetic acid | 2-[[2-(Acetylsulfanylmethyl)-3-phenyl-propanoyl]amino]acetic acid | MFCD01937963 | DTXSID00924919 | UNII-6V054NE7TB | GLYCINE, N-(2-((ACETYLTHIO)METHYL)-1-OXO-3-PHENYLPROPYL)-, (+/-)- | Q2

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥95%

Nomes e identificadores

• Pubchem Sid: 528772949
• Sorrisos canónicos: CC(=O)SCC(CC1=CC=CC=C1)C(=O)NCC(=O)O
• IUPAC Name: 2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetic acid
• InChIKey: DCMKACHZOPSUHN-UHFFFAOYSA-N
• INCHI: 1S/C14H17NO4S/c1-10(16)20-9-12(14(19)15-8-13(17)18)7-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,15,19)(H,17,18)
• SMILES isoméricas: CC(=O)SCC(CC1=CC=CC=C1)C(=O)NCC(=O)O
• Peso molecular: 295.35
• Reaxy-Rn: 5821114
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5821114&ln=

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
              • Level8 N-acyl-alpha amino acids

• 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 - N-acyl-alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids
• Alternative Parents: Fatty amides Benzene and substituted derivatives Thioesters Secondary carboxylic acid amides Carbothioic S-esters Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-acyl-alpha-amino acid - Fatty acyl - Benzenoid - Fatty amide - Monocyclic benzene moiety - Carbothioic s-ester - Thiocarboxylic acid ester - Secondary carboxylic acid amide - Carboxamide group - Sulfenyl compound - Thiocarboxylic acid or derivatives - Monocarboxylic acid or derivatives - Carboxylic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids. These are compounds containing an alpha amino acid 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

Propriedades químicas e físicas

• Peso molecular: 295.360 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 295.088 Da
• Monoisotopic Mass: 295.088 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 353.000
• 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