ChemSpider 2D Image | Benzyl (1R,3S)-1-[3-(benzyloxy)benzyl]-2-(N-{[(2-methyl-2-propanyl)oxy]carbonyl}glycyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate | C38H40N2O6

Benzyl (1R,3S)-1-[3-(benzyloxy)benzyl]-2-(N-{[(2-methyl-2-propanyl)oxy]carbonyl}glycyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate

  • Molecular FormulaC38H40N2O6
  • Average mass620.734 Da
  • Monoisotopic mass620.288635 Da
  • ChemSpider ID9138379

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,3S)-1-[3-(Benzyloxy)benzyl]-2-(N-{[(2-méthyl-2-propanyl)oxy]carbonyl}glycyl)-1,2,3,4-tétrahydro-3-isoquinoléinecarboxylate de benzyle [French] [ACD/IUPAC Name]
3-Isoquinolinecarboxylic acid, 2-[2-[[(1,1-dimethylethoxy)carbonyl]amino]acetyl]-1,2,3,4-tetrahydro-1-[[3-(phenylmethoxy)phenyl]methyl]-, phenylmethyl ester, (1R,3S)- [ACD/Index Name]
Benzyl (1R,3S)-1-[3-(benzyloxy)benzyl]-2-(N-{[(2-methyl-2-propanyl)oxy]carbonyl}glycyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate [ACD/IUPAC Name]
Benzyl-(1R,3S)-1-[3-(benzyloxy)benzyl]-2-(N-{[(2-methyl-2-propanyl)oxy]carbonyl}glycyl)-1,2,3,4-tetrahydro-3-isochinolincarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 773.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 112.6±3.0 kJ/mol
Flash Point: 421.7±32.9 °C
Index of Refraction: 1.597
Molar Refractivity: 175.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 8.11
ACD/LogD (pH 5.5): 7.27
ACD/BCF (pH 5.5): 198213.16
ACD/KOC (pH 5.5): 215408.55
ACD/LogD (pH 7.4): 7.27
ACD/BCF (pH 7.4): 198197.06
ACD/KOC (pH 7.4): 215391.05
Polar Surface Area: 94 Å2
Polarizability: 69.6±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 514.8±3.0 cm3

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