Conagenin , CAS No.134381-30-9

CAS: 134381-30-9 Cat. No.: C1287345 Formula: C₁₀H₁₉NO₆ Peso molecolare: 249.26

Storage

Room temperature

Shipped In

Normal

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Nomi e identificatori

• Sorrisi canonici: C[C@@H]([C@@H](C)O)[C@H](C(=O)N[C@@](C)(CO)C(=O)O)O
• IUPAC Name: (2S)-2-[[(2R,3S,4R)-2,4-dihydroxy-3-methylpentanoyl]amino]-3-hydroxy-2-methylpropanoic acid
• InChIKey: GLESHRYLRAOJPS-DHCFDGJBSA-N
• INCHI: 1S/C10H19NO6/c1-5(6(2)13)7(14)8(15)11-10(3,4-12)9(16)17/h5-7,12-14H,4H2,1-3H3,(H,11,15)(H,16,17)/t5-,6+,7+,10-/m0/s1
• Peso molecolare: 249.26

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 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
• Classe: 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: Beta hydroxy acids and derivatives N-acyl amines Secondary carboxylic acid amides Secondary alcohols 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 - Beta-hydroxy acid - Fatty amide - Hydroxy acid - Fatty acyl - N-acyl-amine - Carboxamide group - Secondary carboxylic acid amide - Secondary alcohol - 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 249.260 g/mol
• XLogP3: -1.400
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 249.121 Da
• Monoisotopic Mass: 249.121 Da
• Topological Polar Surface Area: 127.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 295.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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