N-dodecanoyl valinate , CAS No.37869-33-3

CAS: 37869-33-3 Cat. No.: N953434 PubChem CID: 23693559

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCC(=O)NC(C(C)C)C(=O)[O-].[Na+]
• IUPAC Name: sodium;(2S)-2-(dodecanoylamino)-3-methylbutanoate
• InChIKey: UEWBTMYWRIIMEJ-NTISSMGPSA-M
• INCHI: 1S/C17H33NO3.Na/c1-4-5-6-7-8-9-10-11-12-13-15(19)18-16(14(2)3)17(20)21;/h14,16H,4-13H2,1-3H3,(H,18,19)(H,20,21);/q;+1/p-1/t16-;/m0./s1
• Isomeric SMILES: CCCCCCCCCCCC(=O)N[C@@H](C(C)C)C(=O)[O-].[Na+]
• Alternate CAS: 37869-33-3
• PubChem CID: 23693559
• MeSH Entry Terms: N-dodecanoyl valinate;SDVal;sodium N-dodecanoyl-L-valinate

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: N-acyl-L-alpha-amino acids N-acyl amines Fatty acids and conjugates Secondary carboxylic acid amides Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Valine or derivatives - N-acyl-l-alpha-amino acid - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Fatty amide - N-acyl-amine - Fatty acyl - Fatty acid - Carboxamide group - Carboxylic acid salt - Secondary carboxylic acid amide - Carboxylic acid - Monocarboxylic acid or derivatives - Organic alkali metal salt - Organonitrogen compound - Organic sodium salt - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organooxygen compound - Organic salt - Organic zwitterion - 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

• Molecular Weight: 321.400 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 13
• Exact Mass: 321.228 Da
• Monoisotopic Mass: 321.228 Da
• Topological Polar Surface Area: 69.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 296.000
• 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: 2

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