ChemSpider 2D Image | Ethyl N-{[(cyanomethyl)(N~2~-{[(2-methyl-2-propanyl)oxy]carbonyl}glutaminyl)amino](4-hydroxy-3-methylphenyl)acetyl}-beta-alaninate | C26H37N5O8

Ethyl N-{[(cyanomethyl)(N2-{[(2-methyl-2-propanyl)oxy]carbonyl}glutaminyl)amino](4-hydroxy-3-methylphenyl)acetyl}-β-alaninate

  • Molecular FormulaC26H37N5O8
  • Average mass547.601 Da
  • Monoisotopic mass547.264221 Da
  • ChemSpider ID16552281

More details:

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

Ethyl N-{[(cyanomethyl)(N2-{[(2-methyl-2-propanyl)oxy]carbonyl}glutaminyl)amino](4-hydroxy-3-methylphenyl)acetyl}-β-alaninate [ACD/IUPAC Name]
Ethyl-N-{[(cyanmethyl)(N2-{[(2-methyl-2-propanyl)oxy]carbonyl}glutaminyl)amino](4-hydroxy-3-methylphenyl)acetyl}-β-alaninat [German] [ACD/IUPAC Name]
N-{2-[(Cyanométhyl)(N2-{[(2-méthyl-2-propanyl)oxy]carbonyl}glutaminyl)amino]-2-(4-hydroxy-3-méthylphényl)acétyl}-β-alaninate d'éthyle [French] [ACD/IUPAC Name]
β-Alanine, N-[2-[[5-amino-2-[[(1,1-dimethylethoxy)carbonyl]amino]-1,5-dioxopentyl](cyanomethyl)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: 765.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 117.0±3.0 kJ/mol
Flash Point: 417.0±35.7 °C
Index of Refraction: 1.565
Molar Refractivity: 141.2±0.5 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 3.76
ACD/LogD (pH 5.5): -0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.17
ACD/LogD (pH 7.4): -0.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 209 Å2
Polarizability: 56.0±0.5 10-24cm3
Surface Tension: 48.0±7.0 dyne/cm
Molar Volume: 433.4±7.0 cm3

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