2-acetamido-3-(4-iodophenyl)propanoic Acid , CAS No.457615-88-2

CAS: 457615-88-2 Cat. No.: A1256947 Molecular Weight: 333.12

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC(=O)NC(CC1=CC=C(C=C1)I)C(=O)O
• IUPAC Name: 2-acetamido-3-(4-iodophenyl)propanoic acid
• InChIKey: RTVNNJWKXVLALU-UHFFFAOYSA-N
• INCHI: 1S/C11H12INO3/c1-7(14)13-10(11(15)16)6-8-2-4-9(12)5-3-8/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16)
• Molecular Weight: 333.12

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 Phenylalanine 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: Phenylalanine and derivatives
• Alternative Parents: N-acyl-alpha amino acids Phenylpropanoic acids Amphetamines and derivatives Iodobenzenes Aryl iodides Acetamides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organoiodides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalanine or derivatives - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - 3-phenylpropanoic-acid - Amphetamine or derivatives - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - Monocyclic benzene moiety - Benzenoid - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Carboxylic acid - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organoiodide - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 333.120 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 332.986 Da
• Monoisotopic Mass: 332.986 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 262.000
• 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