3-Iodo-L-tyrosine methyl ester - ≥96% , CAS No.70277-02-0

CAS: 70277-02-0 Cat. No.: I1069202 Molecular Weight: 321.12 PubChem CID: 11233645

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

Specifications & Purity

≥96%

Storage

Room temperature

Purity

≥96%

Names and Identifiers

• Canonical Smiles: COC(=O)C(CC1=CC(=C(C=C1)O)I)N
• IUPAC Name: methyl (2S)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoate
• InChIKey: MBOJFMMTOKMYMT-QMMMGPOBSA-N
• INCHI: 1S/C10H12INO3/c1-15-10(14)8(12)5-6-2-3-9(13)7(11)4-6/h2-4,8,13H,5,12H2,1H3/t8-/m0/s1
• Isomeric SMILES: COC(=O)[C@H](CC1=CC(=C(C=C1)O)I)N
• PubChem CID: 11233645
• Molecular Weight: 321.12

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 Tyrosine 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: Tyrosine and derivatives
• Alternative Parents: Phenylalanine and derivatives Alpha amino acid esters Amphetamines and derivatives O-iodophenols 1-hydroxy-2-unsubstituted benzenoids Aralkylamines Fatty acid esters Iodobenzenes Aryl iodides Methyl esters Monocarboxylic acids and derivatives Organopnictogen compounds Hydrocarbon derivatives Organoiodides Carbonyl compounds Monoalkylamines Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tyrosine or derivatives - Phenylalanine or derivatives - Alpha-amino acid ester - Amphetamine or derivatives - 2-iodophenol - 2-halophenol - 1-hydroxy-2-unsubstituted benzenoid - Iodobenzene - Halobenzene - Aralkylamine - Phenol - Fatty acid ester - Aryl halide - Benzenoid - Fatty acyl - Monocyclic benzene moiety - Aryl iodide - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Primary aliphatic amine - Organoiodide - Organonitrogen compound - Organooxygen compound - Primary amine - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as tyrosine and derivatives. These are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine 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: 321.110 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 320.986 Da
• Monoisotopic Mass: 320.986 Da
• Topological Polar Surface Area: 72.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 225.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1