ChemSpider 2D Image | methyl N-(benzyl{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}carbamoyl)-L-alanyl-L-phenylalaninate | C36H46N4O7

methyl N-(benzyl{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}carbamoyl)-L-alanyl-L-phenylalaninate

  • Molecular FormulaC36H46N4O7
  • Average mass646.773 Da
  • Monoisotopic mass646.336670 Da
  • ChemSpider ID23242908

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

L-Phenylalanine, N-[[[(2R,3S)-3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl](phenylmethyl)amino]carbonyl]-L-alanyl-, methyl ester [ACD/Index Name]
methyl N-(benzyl{(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}carbamoyl)-L-alanyl-L-phenylalaninate
Methyl N-{benzyl[(2R,3S)-2-hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-4-phenylbutyl]carbamoyl}-L-alanyl-L-phenylalaninate [ACD/IUPAC Name]
Methyl-N-{benzyl[(2R,3S)-2-hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-4-phenylbutyl]carbamoyl}-L-alanyl-L-phenylalaninat [German] [ACD/IUPAC Name]
N-{Benzyl[(2R,3S)-2-hydroxy-3-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)-4-phénylbutyl]carbamoyl}-L-alanyl-L-phénylalaninate de méthyle [French] [ACD/IUPAC Name]
(S)-2-{(S)-2-[3-Benzyl-3-((2R,3S)-3-tert-butoxycarbonylamino-2-hydroxy-4-phenyl-butyl)-ureido]-propionylamino}-3-phenyl-propionic acid methyl ester
CHEMBL368719

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

Density: 1.2±0.1 g/cm3
Boiling Point: 871.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.7±3.0 kJ/mol
Flash Point: 480.8±34.3 °C
Index of Refraction: 1.572
Molar Refractivity: 178.4±0.3 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 6.22
ACD/LogD (pH 5.5): 5.26
ACD/BCF (pH 5.5): 5910.26
ACD/KOC (pH 5.5): 17430.40
ACD/LogD (pH 7.4): 5.26
ACD/BCF (pH 7.4): 5908.99
ACD/KOC (pH 7.4): 17426.65
Polar Surface Area: 146 Å2
Polarizability: 70.7±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 541.7±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement