4-Amino-2,2-difluoropentanedioic acid - ≥97% , CAS No.173282-21-8

CAS: 173282-21-8 Cat. No.: A1053890 Molecular Weight: 183.11 PubChem CID: 2736975

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C(C(C(=O)O)N)C(C(=O)O)(F)F
• IUPAC Name: 4-amino-2,2-difluoropentanedioic acid
• InChIKey: LLRDKDQMMRICLM-UHFFFAOYSA-N
• INCHI: 1S/C5H7F2NO4/c6-5(7,4(11)12)1-2(8)3(9)10/h2H,1,8H2,(H,9,10)(H,11,12)
• Isomeric SMILES: C(C(C(=O)O)N)C(C(=O)O)(F)F
• PubChem CID: 2736975
• Molecular Weight: 183.11

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Glutamic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Glutamic acid and derivatives
• Alternative Parents: Alpha amino acids Halogenated fatty acids Amino fatty acids Dicarboxylic acids and derivatives Alpha-halocarboxylic acids Amino acids Carboxylic acids Organopnictogen compounds Organofluorides Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Glutamic acid or derivatives - Alpha-amino acid - Amino fatty acid - Halogenated fatty acid - Fatty acyl - Fatty acid - Dicarboxylic acid or derivatives - Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Amino acid - Carboxylic acid - Alkyl fluoride - Organonitrogen compound - Organofluoride - Organohalogen compound - Primary aliphatic amine - Organooxygen compound - Primary amine - Hydrocarbon derivative - Carbonyl group - Organic oxide - Amine - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as glutamic acid and derivatives. These are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid 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

Chemical and Physical Properties

• Molecular Weight: 183.110 g/mol
• XLogP3: -2.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 183.034 Da
• Monoisotopic Mass: 183.034 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 206.000
• 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