ChemSpider 2D Image | methyl N-(benzyl{(2R,3R)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}carbamoyl)-D-alanyl-D-valinate | C32H46N4O7

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

  • Molecular FormulaC32H46N4O7
  • Average mass598.730 Da
  • Monoisotopic mass598.336670 Da
  • ChemSpider ID23281243

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

D-Valine, N-[[[(2R,3R)-3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl](phenylmethyl)amino]carbonyl]-D-alanyl-, methyl ester [ACD/Index Name]
methyl N-(benzyl{(2R,3R)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-phenylbutyl}carbamoyl)-D-alanyl-D-valinate
Methyl N-{benzyl[(2R,3R)-2-hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-4-phenylbutyl]carbamoyl}-D-alanyl-D-valinate [ACD/IUPAC Name]
Methyl-N-{benzyl[(2R,3R)-2-hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-4-phenylbutyl]carbamoyl}-D-alanyl-D-valinat [German] [ACD/IUPAC Name]
N-{Benzyl[(2R,3R)-2-hydroxy-3-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)-4-phénylbutyl]carbamoyl}-D-alanyl-D-valinate de méthyle [French] [ACD/IUPAC Name]
(R)-methyl 2-((R)-2-(3-benzyl-3-((2R,3R)-3-(tert-butoxycarbonyl)-2-hydroxy-4-phenylbutyl)ureido)propanamido)-3-methylbutanoate
CHEMBL102819

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

Density: 1.2±0.1 g/cm3
Boiling Point: 817.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.6±3.0 kJ/mol
Flash Point: 448.4±34.3 °C
Index of Refraction: 1.547
Molar Refractivity: 163.1±0.3 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 5.29
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 614.63
ACD/KOC (pH 5.5): 3448.99
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 614.49
ACD/KOC (pH 7.4): 3448.22
Polar Surface Area: 146 Å2
Polarizability: 64.7±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 514.4±3.0 cm3

Click to predict properties on the Chemicalize site


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