ChemSpider 2D Image | 3-{[(1R)-1-(4-Fluorophenyl)ethyl]carbamoyl}-5-[methyl(methylsulfonyl)amino]benzyl alpha-methyl-D-phenylalaninate | C28H32FN3O5S

3-{[(1R)-1-(4-Fluorophenyl)ethyl]carbamoyl}-5-[methyl(methylsulfonyl)amino]benzyl α-methyl-D-phenylalaninate

  • Molecular FormulaC28H32FN3O5S
  • Average mass541.634 Da
  • Monoisotopic mass541.204651 Da
  • ChemSpider ID17252618
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

3-({[(1r)-1-(4-Fluorophenyl)ethyl]amino}carbonyl)-5-[methyl(Methylsulfonyl)amino]benzyl α-Methyl-D-Phenylalaninate
3-{[(1R)-1-(4-Fluorophenyl)ethyl]carbamoyl}-5-[methyl(methylsulfonyl)amino]benzyl α-methyl-D-phenylalaninate [ACD/IUPAC Name]
3-{[(1R)-1-(4-Fluorphenyl)ethyl]carbamoyl}-5-[methyl(methylsulfonyl)amino]benzyl-α-methyl-D-phenylalaninat [German] [ACD/IUPAC Name]
D-Phenylalanine, α-methyl-, [3-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]carbonyl]-5-[methyl(methylsulfonyl)amino]phenyl]methyl ester [ACD/Index Name]
α-Méthyl-D-phénylalaninate de 3-{[(1R)-1-(4-fluorophényl)éthyl]carbamoyl}-5-[méthyl(méthylsulfonyl)amino]benzyle [French] [ACD/IUPAC Name]
(3-{[(1R)-1-(4-FLUOROPHENYL)ETHYL]CARBAMOYL}-5-(N-METHYLMETHANESULFONAMIDO)PHENYL)METHYL (2R)-2-AMINO-2-METHYL-3-PHENYLPROPANOATE
712
tertiary carbinamine derived inhibitor 7

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.602
Molar Refractivity: 144.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 4.09
ACD/KOC (pH 5.5): 33.72
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 106.61
ACD/KOC (pH 7.4): 878.58
Polar Surface Area: 127 Å2
Polarizability: 57.3±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 421.2±3.0 cm3

Click to predict properties on the Chemicalize site






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