N-[3-(Acetylthio)-(2S)-methylpropionyl]-L-proline hydrate - ≥97% , CAS No.64838-55-7

CAS: 64838-55-7 Cat. No.: A113970 Molecular Weight: 259.32 Beilstein Registry Number: 22(5)1,137 EC Number: 265-250-7

GRADE & PURITY ≥97%

Synonyms

S-Acetylcaptopril | Y139M16FXG | DU 1163 | (2S)-1-((2S)-3-acetylthio-2-methylpropanoyl)pyrrolidine-2-carboxylic acid | 1-(3-Acethylthio-2-D-methylpropanonyl)-L-proline | 1-[(2S)-3-(Acetylthio)-2-methyl-1-oxopropyl]-L-proline | HY-W013886 | Q27294120 | Cap

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

S-Acetylcaptopril | Y139M16FXG | DU 1163 | (2S)-1-((2S)-3-acetylthio-2-methylpropanoyl)pyrrolidine-2-carboxylic acid | 1-(3-Acethylthio-2-D-methylpropanonyl)-L-proline | 1-[(2S)-3-(Acetylthio)-2-methyl-1-oxopropyl]-L-proline | HY-W013886 | Q27294120 | Cap

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(CSC(=O)C)C(=O)N1CCCC1C(=O)O
• IUPAC Name: (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
• InChIKey: ZNQRGUYIKSRYCI-APPZFPTMSA-N
• INCHI: 1S/C11H17NO4S/c1-7(6-17-8(2)13)10(14)12-5-3-4-9(12)11(15)16/h7,9H,3-6H2,1-2H3,(H,15,16)/t7-,9+/m1/s1
• Isomeric SMILES: C[C@H](CSC(=O)C)C(=O)N1CCC[C@H]1C(=O)O
• WGK Germany: 3
• Molecular Weight: 259.32
• Beilstein: 22(5)1,137
• Reaxy-Rn: 13281120
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13281120&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Proline and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Proline and derivatives
• Alternative Parents: N-acyl-L-alpha-amino acids Pyrrolidine carboxylic acids N-acylpyrrolidines Tertiary carboxylic acid amides Thioesters Carbothioic S-esters Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - N-acyl-l-alpha-amino acid - Proline or derivatives - N-acylpyrrolidine - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Tertiary carboxylic acid amide - Pyrrolidine - Carbothioic s-ester - Thiocarboxylic acid ester - Carboxamide group - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Thiocarboxylic acid or derivatives - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Carbonyl group - Organopnictogen compound - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as proline and derivatives. These are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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

Chemical and Physical Properties

• Specific Rotation[α]: -160 ° (C=1, MeOH)
• Melt Point(°C): 76-82°C
• Molecular Weight: 259.320 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 259.088 Da
• Monoisotopic Mass: 259.088 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 331.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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