ChemSpider 2D Image | Methyl (3R,4R)-4-(1,3-benzothiazol-2-ylsulfanyl)-1-benzoyl-3-{2-[(2-methyl-2-propanyl)oxy]-2-oxoethyl}-L-prolinate | C26H28N2O5S2

Methyl (3R,4R)-4-(1,3-benzothiazol-2-ylsulfanyl)-1-benzoyl-3-{2-[(2-methyl-2-propanyl)oxy]-2-oxoethyl}-L-prolinate

  • Molecular FormulaC26H28N2O5S2
  • Average mass512.641 Da
  • Monoisotopic mass512.143982 Da
  • ChemSpider ID556077

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3R,4R)-4-(1,3-Benzothiazol-2-ylsulfanyl)-1-benzoyl-3-{2-[(2-méthyl-2-propanyl)oxy]-2-oxoéthyl}-L-prolinate de méthyle [French] [ACD/IUPAC Name]
L-Proline, 4-(2-benzothiazolylthio)-1-benzoyl-3-[2-(1,1-dimethylethoxy)-2-oxoethyl]-, methyl ester, (3R,4R)- [ACD/Index Name]
Methyl (3R,4R)-4-(1,3-benzothiazol-2-ylsulfanyl)-1-benzoyl-3-{2-[(2-methyl-2-propanyl)oxy]-2-oxoethyl}-L-prolinate [ACD/IUPAC Name]
Methyl-(3R,4R)-4-(1,3-benzothiazol-2-ylsulfanyl)-1-benzoyl-3-{2-[(2-methyl-2-propanyl)oxy]-2-oxoethyl}-L-prolinat [German] [ACD/IUPAC Name]
methyl 4-(1,3-benzothiazol-2-ylthio)-1-benzoyl-3-(2-tert-butoxy-2-oxoethyl)prolinate
Proline, 4-(2-benzothiazolylthio)-1-benzoyl-3-[2-(1,1-dimethylethoxy)-2-oxoethyl]-, methyl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 643.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.0±3.0 kJ/mol
Flash Point: 343.1±34.3 °C
Index of Refraction: 1.642
Molar Refractivity: 138.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 4.62
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 2567.69
ACD/KOC (pH 5.5): 9597.22
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2567.72
ACD/KOC (pH 7.4): 9597.31
Polar Surface Area: 139 Å2
Polarizability: 55.0±0.5 10-24cm3
Surface Tension: 62.2±5.0 dyne/cm
Molar Volume: 384.3±5.0 cm3

Click to predict properties on the Chemicalize site


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