ChemSpider 2D Image | (2S)-2-({(2R)-2-[2-({(2S)-1-[4-(Benzyloxy)phenyl]-3-hydroxy-2-propanyl}amino)-2-oxoethyl]-4-pentenoyl}amino)-3-methylbutyl 6-heptenoate | C35H48N2O6

(2S)-2-({(2R)-2-[2-({(2S)-1-[4-(Benzyloxy)phenyl]-3-hydroxy-2-propanyl}amino)-2-oxoethyl]-4-pentenoyl}amino)-3-methylbutyl 6-heptenoate

  • Molecular FormulaC35H48N2O6
  • Average mass592.765 Da
  • Monoisotopic mass592.351257 Da
  • ChemSpider ID5038876

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S)-2-({(2R)-2-[2-({(2S)-1-[4-(Benzyloxy)phenyl]-3-hydroxy-2-propanyl}amino)-2-oxoethyl]-4-pentenoyl}amino)-3-methylbutyl 6-heptenoate [ACD/IUPAC Name]
(2S)-2-({(2R)-2-[2-({(2S)-1-[4-(Benzyloxy)phenyl]-3-hydroxy-2-propanyl}amino)-2-oxoethyl]-4-pentenoyl}amino)-3-methylbutyl-6-heptenoat [German] [ACD/IUPAC Name]
6-Hepténoate de (2S)-2-({(2R)-2-[2-({(2S)-1-[4-(benzyloxy)phényl]-3-hydroxy-2-propanyl}amino)-2-oxoéthyl]-4-pentenoyl}amino)-3-méthylbutyle [French] [ACD/IUPAC Name]
6-Heptenoic acid, (2S)-2-[[(2R)-2-[2-[[(1S)-2-hydroxy-1-[[4-(phenylmethoxy)phenyl]methyl]ethyl]amino]-2-oxoethyl]-1-oxo-4-penten-1-yl]amino]-3-methylbutyl ester [ACD/Index Name]
AML1_001169

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

Density: 1.1±0.1 g/cm3
Boiling Point: 785.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 119.8±3.0 kJ/mol
Flash Point: 428.6±32.9 °C
Index of Refraction: 1.538
Molar Refractivity: 169.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 2
ACD/LogP: 6.05
ACD/LogD (pH 5.5): 5.41
ACD/BCF (pH 5.5): 7595.00
ACD/KOC (pH 5.5): 20857.99
ACD/LogD (pH 7.4): 5.41
ACD/BCF (pH 7.4): 7595.00
ACD/KOC (pH 7.4): 20858.02
Polar Surface Area: 114 Å2
Polarizability: 67.2±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 541.6±3.0 cm3

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