(S)-2-Dodecanamido-3-hydroxypropanoic acid - ≥95% , CAS No.14379-56-7

CAS: 14379-56-7 Cat. No.: D710350 Peso molecular: 287.4 PubChem CID: 9835576

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: CCCCCCCCCCCC(=O)NC(CO)C(=O)O
• IUPAC Name: (2S)-2-(dodecanoylamino)-3-hydroxypropanoic acid
• InChIKey: XGFQVJQXCLZRFH-ZDUSSCGKSA-N
• INCHI: 1S/C15H29NO4/c1-2-3-4-5-6-7-8-9-10-11-14(18)16-13(12-17)15(19)20/h13,17H,2-12H2,1H3,(H,16,18)(H,19,20)/t13-/m0/s1
• Isómeros SMILES: CCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)O
• PubChem CID: 9835576
• Peso molecular: 287.4

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 N-acyl-alpha amino acids and derivatives
              • Level8 N-acyl-alpha amino acids
                • Level9 N-acyl-L-alpha-amino acids

• 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 - N-acyl-alpha amino acids and derivatives - N-acyl-alpha amino acids
• Direct Parent: N-acyl-L-alpha-amino acids
• Alternative Parents: Serine and derivatives Beta hydroxy acids and derivatives N-acyl amines Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Primary alcohols Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: N-acyl-l-alpha-amino acid - Serine or derivatives - Beta-hydroxy acid - Fatty amide - Hydroxy acid - Fatty acyl - N-acyl-amine - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid - Monocarboxylic acid or derivatives - Primary alcohol - Hydrocarbon derivative - Organic oxide - Alcohol - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom.
• 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: 287.390 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 13
• Exact Mass: 287.21 Da
• Monoisotopic Mass: 287.21 Da
• Topological Polar Surface Area: 86.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 269.000
• 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