ChemSpider 2D Image | 2-Methyl-2-propanyl N-{[allyl(N-{[(2-methyl-2-propanyl)oxy]carbonyl}isoleucyl)amino](4-ethynylphenyl)acetyl}phenylalaninate | C37H49N3O6

2-Methyl-2-propanyl N-{[allyl(N-{[(2-methyl-2-propanyl)oxy]carbonyl}isoleucyl)amino](4-ethynylphenyl)acetyl}phenylalaninate

  • Molecular FormulaC37H49N3O6
  • Average mass631.802 Da
  • Monoisotopic mass631.362122 Da
  • ChemSpider ID16512500

More details:






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

2-Methyl-2-propanyl N-{[allyl(N-{[(2-methyl-2-propanyl)oxy]carbonyl}isoleucyl)amino](4-ethynylphenyl)acetyl}phenylalaninate [ACD/IUPAC Name]
2-Methyl-2-propanyl-N-{[allyl(N-{[(2-methyl-2-propanyl)oxy]carbonyl}isoleucyl)amino](4-ethinylphenyl)acetyl}phenylalaninat [German] [ACD/IUPAC Name]
N-{2-[Allyl(N-{[(2-méthyl-2-propanyl)oxy]carbonyl}isoleucyl)amino]-2-(4-éthynylphényl)acétyl}phénylalaninate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Phenylalanine, N-[2-[[2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-methyl-1-oxopentyl]-2-propen-1-ylamino]-2-(4-ethynylphenyl)acetyl]-, 1,1-dimethylethyl 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: 728.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.7±3.0 kJ/mol
Flash Point: 394.5±35.7 °C
Index of Refraction: 1.530
Molar Refractivity: 183.4±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 2
ACD/LogP: 9.87
ACD/LogD (pH 5.5): 6.48
ACD/BCF (pH 5.5): 49059.96
ACD/KOC (pH 5.5): 78106.95
ACD/LogD (pH 7.4): 6.17
ACD/BCF (pH 7.4): 23882.56
ACD/KOC (pH 7.4): 38022.73
Polar Surface Area: 121 Å2
Polarizability: 72.7±0.5 10-24cm3
Surface Tension: 36.7±7.0 dyne/cm
Molar Volume: 594.3±7.0 cm3

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