N2-Methyl-L-asparagine , CAS No.19026-58-5

CAS: 19026-58-5 Cat. No.: N930114 Molecular Weight: 146.140

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN[C@@H](CC(=O)N)C(=O)O
• IUPAC Name: (2S)-4-amino-2-(methylamino)-4-oxobutanoic acid
• InChIKey: LNSMPSPTFDIWRQ-VKHMYHEASA-N
• INCHI: 1S/C5H10N2O3/c1-7-3(5(9)10)2-4(6)8/h3,7H,2H2,1H3,(H2,6,8)(H,9,10)/t3-/m0/s1
• Molecular Weight: 146.140

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 Asparagine 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: Asparagine and derivatives
• Alternative Parents: L-alpha-amino acids Fatty amides Fatty acids and conjugates Primary carboxylic acid amides Amino acids Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Asparagine or derivatives - Alpha-amino acid - L-alpha-amino acid - Fatty amide - Fatty acyl - Fatty acid - Carboxamide group - Amino acid - Primary carboxylic acid amide - Carboxylic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Secondary amine - Amine - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Aliphatic acyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 146.140 g/mol
• XLogP3: -4.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 146.069 Da
• Monoisotopic Mass: 146.069 Da
• Topological Polar Surface Area: 92.400 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