Asparagine methyl ester - ≥97% , CAS No.6384-09-4

CAS: 6384-09-4 Cat. No.: A1073555 Formula: C₅H₁₀N₂O₃ Peso molecolare: 146.140

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥97%

Nomi e identificatori

• Sorrisi canonici: COC(=O)[C@H](CC(=O)N)N
• IUPAC Name: methyl (2S)-2,4-diamino-4-oxobutanoate
• InChIKey: XWBUDPXCXXQEOU-VKHMYHEASA-N
• INCHI: 1S/C5H10N2O3/c1-10-5(9)3(6)2-4(7)8/h3H,2,6H2,1H3,(H2,7,8)/t3-/m0/s1
• Peso molecolare: 146.140

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 Asparagine and derivatives

• 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: Asparagine and derivatives
• Alternative Parents: Alpha amino acid esters Fatty acid esters Fatty amides Methyl esters Primary carboxylic acid amides Monocarboxylic acids and derivatives Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Asparagine or derivatives - Alpha-amino acid ester - Fatty acid ester - Fatty amide - Fatty acyl - Methyl ester - Carboxamide group - Carboxylic acid ester - Primary carboxylic acid amide - Monocarboxylic acid or derivatives - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Primary amine - Amine - Hydrocarbon derivative - Aliphatic acyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as asparagine and derivatives. These are compounds containing asparagine or a derivative thereof resulting from reaction of asparagine 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

Proprietà chimiche e fisiche

• Peso molecolare: 146.140 g/mol
• XLogP3: -1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 146.069 Da
• Monoisotopic Mass: 146.069 Da
• Topological Polar Surface Area: 95.400 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 146.000
• 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