(R)-2-(diMethylaMino)-3-Methylbutanoic acid - ≥95% , CAS No.899900-52-8

CAS: 899900-52-8 Cat. No.: M769693 Molecular Weight: 145.1995 EC Number: 845-806-0

GRADE & PURITY ≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)C(C(=O)O)N(C)C
• InChIKey: APGLTERDKORUHK-ZCFIWIBFSA-N
• INCHI: 1S/C7H15NO2/c1-5(2)6(7(9)10)8(3)4/h5-6H,1-4H3,(H,9,10)/t6-/m1/s1
• Isomeric SMILES: CC(C)[C@H](C(=O)O)N(C)C
• Molecular Weight: 145.1995

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 Valine 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: Valine and derivatives
• Alternative Parents: D-alpha-amino acids Methyl-branched fatty acids Quaternary ammonium salts Trialkylamines Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Valine or derivatives - Alpha-amino acid - D-alpha-amino acid - Branched fatty acid - Methyl-branched fatty acid - Fatty acyl - Fatty acid - Quaternary ammonium salt - Carboxylic acid salt - Tertiary aliphatic amine - Monocarboxylic acid or derivatives - Carboxylic acid - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Amine - Organic zwitterion - Organic salt - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as valine and derivatives. These are compounds containing valine or a derivative thereof resulting from reaction of valine 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

• Boil Point(°C): 208.8±23.0°C(Predicted)
• Melt Point(°C): 154 °C
• Molecular Weight: 145.200 g/mol
• XLogP3: -1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 145.11 Da
• Monoisotopic Mass: 145.11 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 121.000
• 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