ChemSpider 2D Image | Allyl (2S)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-[(3S)-4-[(2-methyl-2-propanyl)oxy]-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-4-oxobutoxy]-4-(methylsulfanyl)butanoate | C29H40N2O9S

Allyl (2S)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-[(3S)-4-[(2-methyl-2-propanyl)oxy]-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-4-oxobutoxy]-4-(methylsulfanyl)butanoate

  • Molecular FormulaC29H40N2O9S
  • Average mass592.701 Da
  • Monoisotopic mass592.245422 Da
  • ChemSpider ID30855832

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(2S)-2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-[(3S)-4-[(2-méthyl-2-propanyl)oxy]-3-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)-4-oxobutoxy]-4-(méthylsulfanyl)butanoate d'allyle [French] [ACD/IUPAC Name]
2H-Isoindole-2-acetic acid, α-[2-[(3S)-4-(1,1-dimethylethoxy)-3-[[(1,1-dimethylethoxy)carbonyl]amino]-4-oxobutoxy]-2-(methylthio)ethyl]-1,3-dihydro-1,3-dioxo-, 2-propen-1-yl ester, (αS)- [ACD/Index Name]
Allyl (2S)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-[(3S)-4-[(2-methyl-2-propanyl)oxy]-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-4-oxobutoxy]-4-(methylsulfanyl)butanoate [ACD/IUPAC Name]
Allyl-(2S)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-[(3S)-4-[(2-methyl-2-propanyl)oxy]-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-4-oxobutoxy]-4-(methylsulfanyl)butanoat [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: 678.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.6±3.0 kJ/mol
Flash Point: 364.2±31.5 °C
Index of Refraction: 1.541
Molar Refractivity: 153.1±0.3 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: 7.60
ACD/LogD (pH 5.5): 7.60
ACD/BCF (pH 5.5): 350852.47
ACD/KOC (pH 5.5): 324170.28
ACD/LogD (pH 7.4): 7.60
ACD/BCF (pH 7.4): 350754.63
ACD/KOC (pH 7.4): 324079.88
Polar Surface Area: 163 Å2
Polarizability: 60.7±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 487.4±3.0 cm3

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