ChemSpider 2D Image | Ethyl N-{[(5-methyl-2-hexanyl)(N-{[(2-methyl-2-propanyl)oxy]carbonyl}cysteinyl)amino](3-vinylphenyl)acetyl}-beta-alaninate | C30H47N3O6S

Ethyl N-{[(5-methyl-2-hexanyl)(N-{[(2-methyl-2-propanyl)oxy]carbonyl}cysteinyl)amino](3-vinylphenyl)acetyl}-β-alaninate

  • Molecular FormulaC30H47N3O6S
  • Average mass577.776 Da
  • Monoisotopic mass577.318542 Da
  • ChemSpider ID16550436

More details:

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

Ethyl N-{[(5-methyl-2-hexanyl)(N-{[(2-methyl-2-propanyl)oxy]carbonyl}cysteinyl)amino](3-vinylphenyl)acetyl}-β-alaninate [ACD/IUPAC Name]
Ethyl-N-{[(5-methyl-2-hexanyl)(N-{[(2-methyl-2-propanyl)oxy]carbonyl}cysteinyl)amino](3-vinylphenyl)acetyl}-β-alaninat [German] [ACD/IUPAC Name]
N-{2-[(5-Méthyl-2-hexanyl)(N-{[(2-méthyl-2-propanyl)oxy]carbonyl}cystéinyl)amino]-2-(3-vinylphényl)acétyl}-β-alaninate d'éthyle [French] [ACD/IUPAC Name]
β-Alanine, N-[2-[[2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-mercapto-1-oxopropyl](1,4-dimethylpentyl)amino]-2-(3-ethenylphenyl)acetyl]-, ethyl ester [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 689.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.2±3.0 kJ/mol
Flash Point: 371.0±34.3 °C
Index of Refraction: 1.536
Molar Refractivity: 160.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 2
ACD/LogP: 8.32
ACD/LogD (pH 5.5): 4.99
ACD/BCF (pH 5.5): 2501.26
ACD/KOC (pH 5.5): 6025.83
ACD/LogD (pH 7.4): 4.83
ACD/BCF (pH 7.4): 1747.61
ACD/KOC (pH 7.4): 4210.20
Polar Surface Area: 160 Å2
Polarizability: 63.8±0.5 10-24cm3
Surface Tension: 37.5±7.0 dyne/cm
Molar Volume: 515.6±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement