dimethyl N-(4-iodobenzoyl)glutamate , CAS No.473444-31-4

CAS: 473444-31-4 Cat. No.: D949206 Peso molecular: 405.180

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC(=O)CCC(C(=O)OC)NC(=O)C1=CC=C(C=C1)I
• IUPAC Name: dimethyl 2-[(4-iodobenzoyl)amino]pentanedioate
• InChIKey: GUIAUTJTUAVNMG-UHFFFAOYSA-N
• INCHI: 1S/C14H16INO5/c1-20-12(17)8-7-11(14(19)21-2)16-13(18)9-3-5-10(15)6-4-9/h3-6,11H,7-8H2,1-2H3,(H,16,18)
• Peso molecular: 405.180

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 Glutamic acid 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: Glutamic acid and derivatives
• Alternative Parents: Alpha amino acid esters N-acyl-alpha amino acids and derivatives Hippuric acids and derivatives 4-halobenzoic acids and derivatives Benzoyl derivatives Iodobenzenes Fatty acid methyl esters Aryl iodides Dicarboxylic acids and derivatives Methyl esters Secondary carboxylic acid amides Hydrocarbon derivatives Carbonyl compounds Organic oxides Organoiodides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Glutamic acid or derivatives - Alpha-amino acid ester - Hippuric acid or derivatives - N-acyl-alpha amino acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoyl - Halobenzene - Iodobenzene - Fatty acid methyl ester - Fatty acid ester - Fatty acyl - Benzenoid - Aryl iodide - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Aryl halide - Methyl ester - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Organic nitrogen compound - Organohalogen compound - Organoiodide - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 405.180 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 405.007 Da
• Monoisotopic Mass: 405.007 Da
• Topological Polar Surface Area: 81.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 380.000
• 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