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

CAS: 124735-06-4 Cat. No.: H351973 分子式: C₁₄H₁₇NO₄S 分子量: 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

同義語

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

仕様と純度

≥95%

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥95%

名前と識別子

パブケム・シド

528772949

カノニカル・スマイル

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)

異性体SMILES

CC(=O)SCC(CC1=CC=CC=C1)C(=O)NCC(=O)O

分子量

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
    • 分類 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
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 分子量: 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