Pentanamide, 3-oxo-N-[(3S)-tetrahydro-2-oxo-3-furanyl]- , CAS No.148433-21-0

CAS: 148433-21-0 Cat. No.: P1257618 Peso molecular: 199.2

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

• Sonrisas canónicas: CCC(=O)CC(=O)N[C@H]1CCOC1=O
• IUPAC Name: 3-oxo-N-[(3S)-2-oxooxolan-3-yl]pentanamide
• InChIKey: SCRBQXWVQAXYJP-ZETCQYMHSA-N
• INCHI: 1S/C9H13NO4/c1-2-6(11)5-8(12)10-7-3-4-14-9(7)13/h7H,2-5H2,1H3,(H,10,12)/t7-/m0/s1
• Peso molecular: 199.2

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

• 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
• Direct Parent: N-acyl-alpha amino acids and derivatives
• Alternative Parents: Alpha amino acid esters Acyl-L-homoserine lactones 1,3-dicarbonyl compounds N-acyl amines Gamma butyrolactones Oxolanes Secondary carboxylic acid amides Carboxylic acid esters Ketones Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Organonitrogen compounds Aldehydes Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid ester - N-acyl-alpha amino acid or derivatives - Acyl-homoserine lactone - Acyl-l-homoserine lactone - Fatty amide - Gamma butyrolactone - N-acyl-amine - 1,3-dicarbonyl compound - Fatty acyl - Oxolane - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Ketone - Lactone - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Aldehyde - Organic nitrogen compound - Organopnictogen compound - Organonitrogen compound - Organic oxide - Organooxygen compound - Carbonyl group - Organic oxygen compound - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen 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: 199.200 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 199.084 Da
• Monoisotopic Mass: 199.084 Da
• Topological Polar Surface Area: 72.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 262.000
• 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