2-(5,6-dibromo-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)-3-phenylpropanoic acid , CAS No.386702-34-7

CAS: 386702-34-7 Cat. No.: D1000915 PubChem CID: 4297696

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1C2C3C(C1C(C2Br)Br)C(=O)N(C3=O)C(CC4=CC=CC=C4)C(=O)O
• IUPAC Name: 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-phenylpropanoic acid
• InChIKey: HVAMYIZDAHIWOZ-UHFFFAOYSA-N
• INCHI: 1S/C18H17Br2NO4/c19-14-9-7-10(15(14)20)13-12(9)16(22)21(17(13)23)11(18(24)25)6-8-4-2-1-3-5-8/h1-5,9-15H,6-7H2,(H,24,25)
• Isómeros SMILES: C1C2C3C(C1C(C2Br)Br)C(=O)N(C3=O)C(CC4=CC=CC=C4)C(=O)O
• PubChem CID: 4297696

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 Phenylalanine 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: Phenylalanine and derivatives
• Alternative Parents: Phenylpropanoic acids Amphetamines and derivatives Aromatic monoterpenoids Isoindolones Pyrrolidine-2-ones N-substituted carboxylic acid imides N-alkylpyrrolidines Dicarboximides Lactams Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Carbonyl compounds Organic oxides Organobromides Organonitrogen compounds Alkyl bromides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylalanine or derivatives - 3-phenylpropanoic-acid - Amphetamine or derivatives - Aromatic monoterpenoid - Monoterpenoid - Isoindolone - Norbornane monoterpenoid - Isoindole or derivatives - Isoindoline - N-alkylpyrrolidine - 2-pyrrolidone - Pyrrolidone - Carboxylic acid imide, n-substituted - Benzenoid - Monocyclic benzene moiety - Pyrrolidine - Dicarboximide - Carboxylic acid imide - Lactam - Carboxylic acid - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organooxygen compound - Organic nitrogen compound - Alkyl halide - Alkyl bromide - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine 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: 471.100 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 470.95 Da
• Monoisotopic Mass: 468.952 Da
• Topological Polar Surface Area: 74.700 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 574.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 7
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1