ChemSpider 2D Image | Ethyl N-{[(2-hydroxyethyl)(N-{[(2-methyl-2-propanyl)oxy]carbonyl}cysteinyl)amino](4-hydroxy-3-methylphenyl)acetyl}-beta-alaninate | C24H37N3O8S

Ethyl N-{[(2-hydroxyethyl)(N-{[(2-methyl-2-propanyl)oxy]carbonyl}cysteinyl)amino](4-hydroxy-3-methylphenyl)acetyl}-β-alaninate

  • Molecular FormulaC24H37N3O8S
  • Average mass527.631 Da
  • Monoisotopic mass527.230164 Da
  • ChemSpider ID16547436

More details:

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

Ethyl N-{[(2-hydroxyethyl)(N-{[(2-methyl-2-propanyl)oxy]carbonyl}cysteinyl)amino](4-hydroxy-3-methylphenyl)acetyl}-β-alaninate [ACD/IUPAC Name]
Ethyl-N-{[(2-hydroxyethyl)(N-{[(2-methyl-2-propanyl)oxy]carbonyl}cysteinyl)amino](4-hydroxy-3-methylphenyl)acetyl}-β-alaninat [German] [ACD/IUPAC Name]
N-{2-[(2-Hydroxyéthyl)(N-{[(2-méthyl-2-propanyl)oxy]carbonyl}cystéinyl)amino]-2-(4-hydroxy-3-méthylphényl)acétyl}-β-alaninate d'éthyle [French] [ACD/IUPAC Name]
β-Alanine, N-[2-[[2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-mercapto-1-oxopropyl](2-hydroxyethyl)amino]-2-(4-hydroxy-3-methylphenyl)acetyl]-, ethyl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 709.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.9±3.0 kJ/mol
Flash Point: 382.8±35.7 °C
Index of Refraction: 1.564
Molar Refractivity: 135.5±0.5 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 4.87
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 22.33
ACD/KOC (pH 5.5): 228.37
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 15.22
ACD/KOC (pH 7.4): 155.71
Polar Surface Area: 200 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 44.9±7.0 dyne/cm
Molar Volume: 416.5±7.0 cm3

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