ChemSpider 2D Image | 4-{[(2S)-3-(4-{3-(Benzyloxy)-2-[(benzyloxy)carbonyl]-3-oxo-1-propen-1-yl}phenyl)-1-oxo-1-(pentylamino)-2-propanyl]amino}-4-oxobutanoic acid | C36H40N2O8

4-{[(2S)-3-(4-{3-(Benzyloxy)-2-[(benzyloxy)carbonyl]-3-oxo-1-propen-1-yl}phenyl)-1-oxo-1-(pentylamino)-2-propanyl]amino}-4-oxobutanoic acid

  • Molecular FormulaC36H40N2O8
  • Average mass628.711 Da
  • Monoisotopic mass628.278442 Da
  • ChemSpider ID9138435

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

4-{[(2S)-3-(4-{3-(Benzyloxy)-2-[(benzyloxy)carbonyl]-3-oxo-1-propen-1-yl}phenyl)-1-oxo-1-(pentylamino)-2-propanyl]amino}-4-oxobutanoic acid [ACD/IUPAC Name]
4-{[(2S)-3-(4-{3-(Benzyloxy)-2-[(benzyloxy)carbonyl]-3-oxo-1-propen-1-yl}phenyl)-1-oxo-1-(pentylamino)-2-propanyl]amino}-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-{[(2S)-3-(4-{3-(benzyloxy)-2-[(benzyloxy)carbonyl]-3-oxo-1-propén-1-yl}phényl)-1-oxo-1-(pentylamino)-2-propanyl]amino}-4-oxobutanoïque [French] [ACD/IUPAC Name]
Propanedioic acid, 2-[[4-[(2S)-2-[(3-carboxy-1-oxopropyl)amino]-3-oxo-3-(pentylamino)propyl]phenyl]methylene]-, 1,3-bis(phenylmethyl) ester [ACD/Index 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: 851.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 129.6±3.0 kJ/mol
Flash Point: 468.6±34.3 °C
Index of Refraction: 1.590
Molar Refractivity: 173.1±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: 5.54
ACD/LogD (pH 5.5): 4.50
ACD/BCF (pH 5.5): 870.94
ACD/KOC (pH 5.5): 2228.74
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 13.73
ACD/KOC (pH 7.4): 35.14
Polar Surface Area: 148 Å2
Polarizability: 68.6±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 512.9±3.0 cm3

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