ChemSpider 2D Image | Benzyl N-{[4-({4-[({[(2-methyl-2-propanyl)oxy]carbonyl}amino)methyl]phenyl}carbamoyl)-1H-imidazol-5-yl]carbonyl}-L-alaninate | C27H31N5O6

Benzyl N-{[4-({4-[({[(2-methyl-2-propanyl)oxy]carbonyl}amino)methyl]phenyl}carbamoyl)-1H-imidazol-5-yl]carbonyl}-L-alaninate

  • Molecular FormulaC27H31N5O6
  • Average mass521.565 Da
  • Monoisotopic mass521.227417 Da
  • ChemSpider ID20577819

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Benzyl N-{[4-({4-[({[(2-methyl-2-propanyl)oxy]carbonyl}amino)methyl]phenyl}carbamoyl)-1H-imidazol-5-yl]carbonyl}-L-alaninate [ACD/IUPAC Name]
Benzyl-N-{[4-({4-[({[(2-methyl-2-propanyl)oxy]carbonyl}amino)methyl]phenyl}carbamoyl)-1H-imidazol-5-yl]carbonyl}-L-alaninat [German] [ACD/IUPAC Name]
L-Alanine, N-[[4-[[[4-[[[(1,1-dimethylethoxy)carbonyl]amino]methyl]phenyl]amino]carbonyl]-1H-imidazol-5-yl]carbonyl]-, phenylmethyl ester [ACD/Index Name]
N-{[4-({4-[({[(2-Méthyl-2-propanyl)oxy]carbonyl}amino)méthyl]phényl}carbamoyl)-1H-imidazol-5-yl]carbonyl}-L-alaninate de benzyle [French] [ACD/IUPAC Name]
(2S)-2-[[4-[[4-[(tert-butoxycarbonylamino)methyl]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]propionic acid benzyl ester

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

Density: 1.3±0.1 g/cm3
Boiling Point: 725.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 105.9±3.0 kJ/mol
Flash Point: 392.3±32.9 °C
Index of Refraction: 1.610
Molar Refractivity: 140.5±0.3 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 77.59
ACD/KOC (pH 5.5): 783.43
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 74.77
ACD/KOC (pH 7.4): 754.90
Polar Surface Area: 152 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 405.5±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement