ChemSpider 2D Image | Ethyl N-{[hexyl(N~2~-{[(2-methyl-2-propanyl)oxy]carbonyl}glutaminyl)amino](phenyl)acetyl}-beta-alaninate | C29H46N4O7

Ethyl N-{[hexyl(N2-{[(2-methyl-2-propanyl)oxy]carbonyl}glutaminyl)amino](phenyl)acetyl}-β-alaninate

  • Molecular FormulaC29H46N4O7
  • Average mass562.698 Da
  • Monoisotopic mass562.336670 Da
  • ChemSpider ID16555716

More details:

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

Ethyl N-{[hexyl(N2-{[(2-methyl-2-propanyl)oxy]carbonyl}glutaminyl)amino](phenyl)acetyl}-β-alaninate [ACD/IUPAC Name]
Ethyl-N-{[hexyl(N2-{[(2-methyl-2-propanyl)oxy]carbonyl}glutaminyl)amino](phenyl)acetyl}-β-alaninat [German] [ACD/IUPAC Name]
N-{2-[Hexyl(N2-{[(2-méthyl-2-propanyl)oxy]carbonyl}glutaminyl)amino]-2-phénylacétyl}-β-alaninate d'éthyle [French] [ACD/IUPAC Name]
β-Alanine, N-[2-[[5-amino-2-[[(1,1-dimethylethoxy)carbonyl]amino]-1,5-dioxopentyl]hexylamino]-2-phenylacetyl]-, ethyl ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 713.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.5±3.0 kJ/mol
Flash Point: 385.2±35.7 °C
Index of Refraction: 1.537
Molar Refractivity: 152.3±0.5 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: 6.18
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 4.23
ACD/KOC (pH 5.5): 18.98
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 3.43
ACD/KOC (pH 7.4): 15.39
Polar Surface Area: 165 Å2
Polarizability: 60.4±0.5 10-24cm3
Surface Tension: 42.4±7.0 dyne/cm
Molar Volume: 487.5±7.0 cm3

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