ChemSpider 2D Image | 4-[(2S)-2-{[(1-{[(2S)-2-(Acetylsulfanyl)-3-methylbutanoyl]amino}cyclopentyl)carbonyl]amino}-3-ethoxy-3-oxopropyl]phenyl ethyl malonate | C29H40N2O9S

4-[(2S)-2-{[(1-{[(2S)-2-(Acetylsulfanyl)-3-methylbutanoyl]amino}cyclopentyl)carbonyl]amino}-3-ethoxy-3-oxopropyl]phenyl ethyl malonate

  • Molecular FormulaC29H40N2O9S
  • Average mass592.701 Da
  • Monoisotopic mass592.245422 Da
  • ChemSpider ID8778913

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

4-[(2S)-2-{[(1-{[(2S)-2-(Acetylsulfanyl)-3-methylbutanoyl]amino}cyclopentyl)carbonyl]amino}-3-ethoxy-3-oxopropyl]phenyl ethyl malonate [ACD/IUPAC Name]
4-[(2S)-2-{[(1-{[(2S)-2-(Acetylsulfanyl)-3-methylbutanoyl]amino}cyclopentyl)carbonyl]amino}-3-ethoxy-3-oxopropyl]phenyl-ethyl-malonat [German] [ACD/IUPAC Name]
Malonate de 4-[(2S)-2-{[(1-{[(2S)-2-(acétylsulfanyl)-3-méthylbutanoyl]amino}cyclopentyl)carbonyl]amino}-3-éthoxy-3-oxopropyl]phényle et d'éthyle [French] [ACD/IUPAC Name]
Propanedioic acid, 4-[(2S)-2-[[[1-[[(2S)-2-(acetylthio)-3-methyl-1-oxobutyl]amino]cyclopentyl]carbonyl]amino]-3-ethoxy-3-oxopropyl]phenyl ethyl 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: 769.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 112.0±3.0 kJ/mol
Flash Point: 419.1±32.9 °C
Index of Refraction: 1.554
Molar Refractivity: 152.4±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 2
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 263.85
ACD/KOC (pH 5.5): 1882.85
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 263.79
ACD/KOC (pH 7.4): 1882.37
Polar Surface Area: 179 Å2
Polarizability: 60.4±0.5 10-24cm3
Surface Tension: 53.4±5.0 dyne/cm
Molar Volume: 475.3±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement