2-((Tert-butoxycarbonyl)amino)-5,5,5-trifluoropentanoic acid - ≥98% , CAS No.1454913-78-0

CAS: 1454913-78-0 Cat. No.: T998878 Peso molecular: 271.230 Número EC: 839-396-2

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: CC(C)(C)OC(=O)NC(CCC(F)(F)F)C(=O)O
• IUPAC Name: 5,5,5-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
• InChIKey: YRXRZBPEGLIKRH-UHFFFAOYSA-N
• INCHI: 1S/C10H16F3NO4/c1-9(2,3)18-8(17)14-6(7(15)16)4-5-10(11,12)13/h6H,4-5H2,1-3H3,(H,14,17)(H,15,16)
• Peso molecular: 271.230

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

• 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
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Halogenated fatty acids Branched fatty acids Carbamate esters Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-amino acid or derivatives - Branched fatty acid - Halogenated fatty acid - Fatty acyl - Fatty acid - Carbamic acid ester - Carboxylic acid - Monocarboxylic acid or derivatives - Alkyl fluoride - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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: 271.230 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 271.103 Da
• Monoisotopic Mass: 271.103 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 309.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1