(S)-ethyl 4-fluoro-4-methyl-2-(pent-4-enamido)pentanoate - ≥98% , CAS No.848949-92-8

CAS: 848949-92-8 Cat. No.: S1274167 PubChem CID: 11414265

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C(CC(C)(C)F)NC(=O)CCC=C
• IUPAC Name: ethyl (2S)-4-fluoro-4-methyl-2-(pent-4-enoylamino)pentanoate
• InChIKey: HWSFRFALWWYHTN-JTQLQIEISA-N
• INCHI: 1S/C13H22FNO3/c1-5-7-8-11(16)15-10(9-13(3,4)14)12(17)18-6-2/h5,10H,1,6-9H2,2-4H3,(H,15,16)/t10-/m0/s1
• Isómeros SMILES: CCOC(=O)[C@H](CC(C)(C)F)NC(=O)CCC=C
• PubChem CID: 11414265

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 Leucine 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: Leucine and derivatives
• Alternative Parents: N-acyl-alpha amino acids and derivatives Alpha amino acid esters Fatty acid esters N-acyl amines Secondary carboxylic acid amides Carboxylic acid esters Monocarboxylic acids and derivatives Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Leucine or derivatives - Alpha-amino acid ester - N-acyl-alpha amino acid or derivatives - Fatty acid ester - Fatty amide - N-acyl-amine - Fatty acyl - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Organohalogen compound - Alkyl halide - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alkyl fluoride - Carbonyl group - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as leucine and derivatives. These are compounds containing leucine or a derivative thereof resulting from reaction of leucine 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

Propiedades químicas y físicas

• Peso molecular: 259.320 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 259.158 Da
• Monoisotopic Mass: 259.158 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 303.000
• 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