Enalapril diketopiperazine - ≥95% , CAS No.115729-52-7

CAS: 115729-52-7 Cat. No.: E952714 Fórmula: C₂₀H₂₆N₂O₄ Peso molecular: 358.43 Número CE: 641-574-8 PubChem CID: 14962498

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥95%

Nomes e identificadores

Sorrisos canónicos

CCOC(=O)C(CCC1=CC=CC=C1)N2C(C(=O)N3CCCC3C2=O)C

IUPAC Name

ethyl (2S)-2-[(3S,8aS)-3-methyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]-4-phenylbutanoate

InChIKey

BMZHNHHJUGMMLV-XIRDDKMYSA-N

INCHI

1S/C20H26N2O4/c1-3-26-20(25)17(12-11-15-8-5-4-6-9-15)22-14(2)18(23)21-13-7-10-16(21)19(22)24/h4-6,8-9,14,16-17H,3,7,10-13H2,1-2H3/t14-,16-,17-/m0/s1

SMILES isoméricas

CCOC(=O)[C@H](CCC1=CC=CC=C1)N2[C@H](C(=O)N3CCC[C@H]3C2=O)C

PubChem CID

14962498

Peso molecular

358.43

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 Alpha amino acid esters

• 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: Alpha amino acid esters
• Alternative Parents: 2,5-dioxopiperazines N-alkylpiperazines Fatty acid esters Benzene and substituted derivatives Tertiary carboxylic acid amides Pyrrolidines Lactams Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid ester - Dioxopiperazine - 2,5-dioxopiperazine - Fatty acid ester - N-alkylpiperazine - Monocyclic benzene moiety - 1,4-diazinane - Piperazine - Benzenoid - Fatty acyl - Tertiary carboxylic acid amide - Pyrrolidine - Lactam - Carboxylic acid ester - Carboxamide group - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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: 358.400 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 358.189 Da
• Monoisotopic Mass: 358.189 Da
• Topological Polar Surface Area: 66.900 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 544.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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