Valilactone , CAS No.113276-96-3

CAS: 113276-96-3 Cat. No.: V1341461 Formula: C₂₂H₃₉NO₅ Peso molecolare: 397.5

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Nomi e identificatori

• Sorrisi canonici: CCCCCC[C@H]1[C@@H](OC1=O)C[C@H](CCCCC)OC(=O)[C@H](C(C)C)NC=O
• IUPAC Name: [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]heptan-2-yl] (2S)-2-formamido-3-methylbutanoate
• InChIKey: WWGVIIVMPMBQFV-MUGJNUQGSA-N
• INCHI: 1S/C22H39NO5/c1-5-7-9-11-13-18-19(28-21(18)25)14-17(12-10-8-6-2)27-22(26)20(16(3)4)23-15-24/h15-20H,5-14H2,1-4H3,(H,23,24)/t17-,18-,19-,20-/m0/s1
• Peso molecolare: 397.5

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 Alpha amino acid esters

• 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
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Valine and derivatives N-formyl-alpha amino acids Fatty acid esters Dicarboxylic acids and derivatives Beta propiolactones Secondary carboxylic acid amides Oxetanes Carboxylic acid esters Oxacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid ester - Valine or derivatives - N-formyl-alpha amino acid or derivatives - N-formyl-alpha-amino acid - Fatty acid ester - Dicarboxylic acid or derivatives - Fatty acyl - Beta_propiolactone - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Oxetane - Lactone - Oxacycle - Organoheterocyclic compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Aliphatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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: 397.500 g/mol
• XLogP3: 6.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 16
• Exact Mass: 397.283 Da
• Monoisotopic Mass: 397.283 Da
• Topological Polar Surface Area: 81.700 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 480.000
• 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