ChemSpider 2D Image | methyl (2R)-2-amino-3-[4-[2-(4-hydroxyphenyl)ethoxy]-3,5-diiodo-phenyl]propanoate | C18H19I2NO4

methyl (2R)-2-amino-3-[4-[2-(4-hydroxyphenyl)ethoxy]-3,5-diiodo-phenyl]propanoate

  • Molecular FormulaC18H19I2NO4
  • Average mass567.157 Da
  • Monoisotopic mass566.940308 Da
  • ChemSpider ID23114471

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Methyl-O-[2-(4-hydroxyphenyl)ethyl]-3,5-diiod-D-tyrosinat [German] [ACD/IUPAC Name]
O-[2-(4-Hydroxyphényl)éthyl]-3,5-diiodo-D-tyrosinate de méthyle [French] [ACD/IUPAC Name]
(R)-2-Amino-3-{4-[2-(4-hydroxy-phenyl)-ethoxy]-3,5-diiodo-phenyl}-propionic acid methyl ester
D-tyrosine, O-[2-(4-hydroxyphenyl)ethyl]-3,5-diiodo-, methyl ester [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL277545/
methyl O-[2-(4-hydroxyphenyl)ethyl]-3,5-diiodo-D-tyrosinate [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.9±0.1 g/cm3
Boiling Point: 610.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.9±3.0 kJ/mol
Flash Point: 322.8±31.5 °C
Index of Refraction: 1.665
Molar Refractivity: 113.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 50.78
ACD/KOC (pH 5.5): 255.16
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 744.04
ACD/KOC (pH 7.4): 3738.53
Polar Surface Area: 82 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 58.9±3.0 dyne/cm
Molar Volume: 306.6±3.0 cm3

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