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

CAS: 124735-06-4 Cat. No.: H351973 Formule: C₁₄H₁₇NO₄S Poids moléculaire: 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

Synonymes

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

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥95%

Noms et identifiants

• Pubchem Sid: 528772949
• Sourires canoniques: 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)
• Isomères SMILES: CC(=O)SCC(CC1=CC=CC=C1)C(=O)NCC(=O)O
• Poids moléculaire: 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
• Description: 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

Propriétés chimiques et physiques

• Poids moléculaire: 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