ChemSpider 2D Image | Phenyl (3R)-3-({N-[(benzyloxy)carbonyl]-L-phenylalanyl}amino)-5-phenyl-1-pentanesulfonate | C34H36N2O6S

Phenyl (3R)-3-({N-[(benzyloxy)carbonyl]-L-phenylalanyl}amino)-5-phenyl-1-pentanesulfonate

  • Molecular FormulaC34H36N2O6S
  • Average mass600.724 Da
  • Monoisotopic mass600.229431 Da
  • ChemSpider ID26330300

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3R)-3-({N-[(Benzyloxy)carbonyl]-L-phénylalanyl}amino)-5-phényl-1-pentanesulfonate de phényle [French] [ACD/IUPAC Name]
Benzenepentanesulfonic acid, γ-[[(2S)-1-oxo-3-phenyl-2-[[(phenylmethoxy)carbonyl]amino]propyl]amino]-, phenyl ester, (γR)- [ACD/Index Name]
Phenyl (3R)-3-({N-[(benzyloxy)carbonyl]-L-phenylalanyl}amino)-5-phenyl-1-pentanesulfonate [ACD/IUPAC Name]
Phenyl-(3R)-3-({N-[(benzyloxy)carbonyl]-L-phenylalanyl}amino)-5-phenyl-1-pentansulfonat [German] [ACD/IUPAC Name]
benzyl N-[(1S)-1-{[(3R)-1-(phenoxysulfonyl)-5-phenylpentan-3-yl]carbamoyl}-2-phenylethyl]carbamate

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

WRR-204 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 825.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 120.0±3.0 kJ/mol
Flash Point: 453.0±34.3 °C
Index of Refraction: 1.606
Molar Refractivity: 167.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: 6.81
ACD/LogD (pH 5.5): 6.25
ACD/BCF (pH 5.5): 33297.88
ACD/KOC (pH 5.5): 60079.93
ACD/LogD (pH 7.4): 6.25
ACD/BCF (pH 7.4): 33286.07
ACD/KOC (pH 7.4): 60058.63
Polar Surface Area: 119 Å2
Polarizability: 66.2±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 484.1±3.0 cm3

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