ChemSpider 2D Image | Ethyl N-{[allyl(N-{[(2-methyl-2-propanyl)oxy]carbonyl}isoleucyl)amino](4-ethynylphenyl)acetyl}-beta-alaninate | C29H41N3O6

Ethyl N-{[allyl(N-{[(2-methyl-2-propanyl)oxy]carbonyl}isoleucyl)amino](4-ethynylphenyl)acetyl}-β-alaninate

  • Molecular FormulaC29H41N3O6
  • Average mass527.652 Da
  • Monoisotopic mass527.299561 Da
  • ChemSpider ID16512501

More details:






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

Ethyl N-{[allyl(N-{[(2-methyl-2-propanyl)oxy]carbonyl}isoleucyl)amino](4-ethynylphenyl)acetyl}-β-alaninate [ACD/IUPAC Name]
Ethyl-N-{[allyl(N-{[(2-methyl-2-propanyl)oxy]carbonyl}isoleucyl)amino](4-ethinylphenyl)acetyl}-β-alaninat [German] [ACD/IUPAC Name]
N-{2-[Allyl(N-{[(2-méthyl-2-propanyl)oxy]carbonyl}isoleucyl)amino]-2-(4-éthynylphényl)acétyl}-β-alaninate d'éthyle [French] [ACD/IUPAC Name]
β-Alanine, N-[2-[[2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-methyl-1-oxopentyl]-2-propen-1-ylamino]-2-(4-ethynylphenyl)acetyl]-, ethyl ester [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 657.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.7±3.0 kJ/mol
Flash Point: 351.4±34.3 °C
Index of Refraction: 1.519
Molar Refractivity: 149.0±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 2
ACD/LogP: 6.77
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 306.50
ACD/KOC (pH 5.5): 1423.13
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 263.48
ACD/KOC (pH 7.4): 1223.37
Polar Surface Area: 121 Å2
Polarizability: 59.1±0.5 10-24cm3
Surface Tension: 36.7±7.0 dyne/cm
Molar Volume: 491.0±7.0 cm3

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