ChemSpider 2D Image | (2S)-4-[(2-Methyl-2-propanyl)oxy]-2-[({2-[(2-nitrophenyl)disulfanyl]-1-phenylethoxy}carbonyl)amino]-4-oxobutanoic acid | C23H26N2O8S2

(2S)-4-[(2-Methyl-2-propanyl)oxy]-2-[({2-[(2-nitrophenyl)disulfanyl]-1-phenylethoxy}carbonyl)amino]-4-oxobutanoic acid

  • Molecular FormulaC23H26N2O8S2
  • Average mass522.591 Da
  • Monoisotopic mass522.113037 Da
  • ChemSpider ID8567445

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(2S)-4-[(2-Methyl-2-propanyl)oxy]-2-[({2-[(2-nitrophenyl)disulfanyl]-1-phenylethoxy}carbonyl)amino]-4-oxobutanoic acid [ACD/IUPAC Name]
(2S)-4-[(2-Methyl-2-propanyl)oxy]-2-[({2-[(2-nitrophenyl)disulfanyl]-1-phenylethoxy}carbonyl)amino]-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide (2S)-4-[(2-méthyl-2-propanyl)oxy]-2-[({2-[(2-nitrophényl)disulfanyl]-1-phényléthoxy}carbonyl)amino]-4-oxobutanoïque [French] [ACD/IUPAC Name]
L-Aspartic acid, N-[[2-[(2-nitrophenyl)dithio]-1-phenylethoxy]carbonyl]-, 4-(1,1-dimethylethyl) ester [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 697.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.3±3.0 kJ/mol
Flash Point: 375.6±31.5 °C
Index of Refraction: 1.625
Molar Refractivity: 133.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 7.09
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 31.18
ACD/KOC (pH 5.5): 89.42
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 1.54
ACD/KOC (pH 7.4): 4.41
Polar Surface Area: 198 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 65.5±5.0 dyne/cm
Molar Volume: 377.5±5.0 cm3

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