(S)-Methyl 2-(ethylamino)-3-methylbutanoate - ≥95% , CAS No.222550-60-9

CAS: 222550-60-9 Cat. No.: S1342691 Peso molecular: 159.229 PubChem CID: 43386401

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCNC(C(C)C)C(=O)OC
• IUPAC Name: methyl (2S)-2-(ethylamino)-3-methylbutanoate
• InChIKey: XATDCKLAMMLRGR-ZETCQYMHSA-N
• INCHI: 1S/C8H17NO2/c1-5-9-7(6(2)3)8(10)11-4/h6-7,9H,5H2,1-4H3/t7-/m0/s1
• Isómeros SMILES: CCN[C@@H](C(C)C)C(=O)OC
• PubChem CID: 43386401
• Peso molecular: 159.229

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: Valine and derivatives Fatty acid esters Methyl esters Monocarboxylic acids and derivatives Dialkylamines Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-amino acid ester - Valine or derivatives - Fatty acid ester - Fatty acyl - Methyl ester - Carboxylic acid ester - Secondary aliphatic amine - Secondary amine - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Amine - Aliphatic acyclic 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

• Peso molecular: 159.230 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 159.126 Da
• Monoisotopic Mass: 159.126 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 123.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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