O-(4-Hydroxy-3,5-diiodophenyl)-3,5-diiodo-alpha-methyltyrosine - ≥95% , CAS No.3414-34-4

CAS: 3414-34-4 Cat. No.: O998235 Molecular Weight: 790.9 PubChem CID: 20311799

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(CC1=CC(=C(C(=C1)I)OC2=CC(=C(C(=C2)I)O)I)I)(C(=O)O)N
• IUPAC Name: 2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-methylpropanoic acid
• InChIKey: XVWORJPLTFZBFO-UHFFFAOYSA-N
• INCHI: 1S/C16H13I4NO4/c1-16(21,15(23)24)6-7-2-11(19)14(12(20)3-7)25-8-4-9(17)13(22)10(18)5-8/h2-5,22H,6,21H2,1H3,(H,23,24)
• Isomeric SMILES: CC(CC1=CC(=C(C(=C1)I)OC2=CC(=C(C(=C2)I)O)I)I)(C(=O)O)N
• PubChem CID: 20311799
• Molecular Weight: 790.9

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Phenylpropanoic acids Diarylethers Alpha amino acids Amphetamines and derivatives Phenylpropanes Phenoxy compounds Phenol ethers O-iodophenols Aralkylamines Iodobenzenes Aryl iodides Amino acids Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organoiodides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - 3-phenylpropanoic-acid - Diaryl ether - Alpha-amino acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - Phenylpropane - Phenoxy compound - 2-iodophenol - 2-halophenol - Phenol ether - Iodobenzene - Aralkylamine - Halobenzene - Phenol - Aryl halide - Aryl iodide - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organonitrogen compound - Amine - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Primary amine - Hydrocarbon derivative - Organic oxide - Organoiodide - Organohalogen compound - Primary aliphatic amine - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• 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: 790.900 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 790.702 Da
• Monoisotopic Mass: 790.702 Da
• Topological Polar Surface Area: 92.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 461.000
• 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