N-[(S)-(+)-1-(Ethoxycarbonyl)-3-phenylpropyl]-L-alanine - ≥98%(HPLC) , CAS No.82717-96-2

CAS: 82717-96-2 Cat. No.: E130003 Peso molecular: 279.33 Beilstein Registry Number: 3619501 Número EC: 617-383-0

GRADE & PURITY ≥98%(HPLC)

Synonyms

DTXSID901235536 | (S)-2-(((S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl)amino)propanoic acid | RAMIPRIL IMPURITY F [EP IMPURITY] | Z1741977468 | DS-16718 | Enalapril IMpurity B | N-((S)-1-ETHOXYCARBONYL-3-PHENYLPROPYL)-L-ALANINE | AMY19495 | N-[(S)-1-Ethoxycarbon

Storage

Room temperature

Shipped In

Normal

Descripción general

A Moexipril intermediate and the main metabolite of Imidapril.

Specifications

Sinónimos

DTXSID901235536 | (S)-2-(((S)-1-Ethoxy-1-oxo-4-phenylbutan-2-yl)amino)propanoic acid | RAMIPRIL IMPURITY F [EP IMPURITY] | Z1741977468 | DS-16718 | Enalapril IMpurity B | N-((S)-1-ETHOXYCARBONYL-3-PHENYLPROPYL)-L-ALANINE | AMY19495 | N-[(S)-1-Ethoxycarbon

Especificaciones y pureza

≥98%(HPLC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(HPLC)

Nombres e identificadores

• Pubchem Sid: 488195597
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195597
• Sonrisas canónicas: CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)O
• IUPAC Name: (2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid
• InChIKey: CEIWXEQZZZHLDM-AAEUAGOBSA-N
• INCHI: 1S/C15H21NO4/c1-3-20-15(19)13(16-11(2)14(17)18)10-9-12-7-5-4-6-8-12/h4-8,11,13,16H,3,9-10H2,1-2H3,(H,17,18)/t11-,13-/m0/s1
• Isómeros SMILES: CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)O
• WGK Alemania: 3
• Peso molecular: 279.33
• Beilstein: 3619501
• Reaxy-Rn: 13332342
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13332342&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase 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
• Clase: 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: Alanine and derivatives L-alpha-amino acids Fatty acid esters Aralkylamines Dicarboxylic acids and derivatives Benzene and substituted derivatives Carboxylic acid esters Amino acids Dialkylamines Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid ester - Alanine or derivatives - Alpha-amino acid - L-alpha-amino acid - Aralkylamine - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Dicarboxylic acid or derivatives - Amino acid - Carboxylic acid ester - Secondary amine - Carboxylic acid - Secondary aliphatic amine - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Amine - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Solubilidad: almost transparency
• Rotación específica [α]: 29.5° (C=1,MeOH)
• Punto de fusión (°C): 148.0-154.0°C
• Peso molecular: 279.330 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 279.147 Da
• Monoisotopic Mass: 279.147 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 313.000
• 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