N-Acetyl-3,5-diiodo-L-tyrosine ethyl ester - ≥98% , CAS No.21959-36-4

CAS: 21959-36-4 Cat. No.: N168670 Molecular Weight: 503.078 EC Number: 667-888-5

GRADE & PURITY ≥98%

Synonyms

AKOS015966688 | AMY14445 | D94821 | SCHEMBL9056612 | (S)-Ethyl2-acetamido-3-(4-hydroxy-3,5-diiodophenyl)propanoate | N-Acetyl-3,5-diiodo-l-tyrosine ethyl ester | Ethyl 2-(acetylamino)-3-(4-hydroxy-3,5-diiodophenyl)propanoate # | A815785 | MFCD00136808 | L

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS015966688 | AMY14445 | D94821 | SCHEMBL9056612 | (S)-Ethyl2-acetamido-3-(4-hydroxy-3, 5-diiodophenyl)propanoate | N-Acetyl-3, 5-diiodo-l-tyrosine ethyl ester | Ethyl 2-(acetylamino)-3-(4-hydroxy-3, 5-diiodophenyl)propanoate # | A815785 | MFCD00136808 | L

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488197086
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197086
• Canonical Smiles: CCOC(=O)C(CC1=CC(=C(C(=C1)I)O)I)NC(=O)C
• IUPAC Name: ethyl (2S)-2-acetamido-3-(4-hydroxy-3,5-diiodophenyl)propanoate
• InChIKey: BPKHOPGWGZAARI-NSHDSACASA-N
• INCHI: 1S/C13H15I2NO4/c1-3-20-13(19)11(16-7(2)17)6-8-4-9(14)12(18)10(15)5-8/h4-5,11,18H,3,6H2,1-2H3,(H,16,17)/t11-/m0/s1
• Isomeric SMILES: CCOC(=O)[C@H](CC1=CC(=C(C(=C1)I)O)I)NC(=O)C
• Molecular Weight: 503.078
• Reaxy-Rn: 3218341
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3218341&ln=

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 N-acyl-alpha amino acids and derivatives Amphetamines and derivatives O-iodophenols Iodobenzenes Fatty acid esters Aryl iodides Acetamides Secondary carboxylic acid amides Carboxylic acid esters Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Organic oxides Organoiodides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Tyrosine or derivatives - Phenylalanine or derivatives - Alpha-amino acid ester - N-acyl-alpha amino acid or derivatives - Amphetamine or derivatives - 2-iodophenol - 2-halophenol - Iodobenzene - Halobenzene - Phenol - Fatty acid ester - Aryl halide - Aryl iodide - Monocyclic benzene moiety - Benzenoid - Fatty acyl - Acetamide - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organoiodide - 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: 503.070 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 502.909 Da
• Monoisotopic Mass: 502.909 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 341.000
• 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