ChemSpider 2D Image | 2-Amino-2-(hydroxymethyl)-4-phenylbutyl 3-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-5-[methyl(methylsulfonyl)amino]benzoate | C29H34FN3O6S

2-Amino-2-(hydroxymethyl)-4-phenylbutyl 3-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-5-[methyl(methylsulfonyl)amino]benzoate

  • Molecular FormulaC29H34FN3O6S
  • Average mass571.660 Da
  • Monoisotopic mass571.215210 Da
  • ChemSpider ID9448115

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

2-Amino-2-(hydroxymethyl)-4-phenylbutyl 3-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-5-[methyl(methylsulfonyl)amino]benzoate [ACD/IUPAC Name]
2-Amino-2-(hydroxymethyl)-4-phenylbutyl-3-{[(1R)-1-(4-fluorphenyl)ethyl]carbamoyl}-5-[methyl(methylsulfonyl)amino]benzoat [German] [ACD/IUPAC Name]
3-{[(1R)-1-(4-Fluorophényl)éthyl]carbamoyl}-5-[méthyl(méthylsulfonyl)amino]benzoate de 2-amino-2-(hydroxyméthyl)-4-phénylbutyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]carbonyl]-5-[methyl(methylsulfonyl)amino]-, 2-amino-2-(hydroxymethyl)-4-phenylbutyl 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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.606
Molar Refractivity: 150.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 0.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.68
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 14.11
ACD/KOC (pH 7.4): 109.04
Polar Surface Area: 147 Å2
Polarizability: 59.7±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 436.8±3.0 cm3

Click to predict properties on the Chemicalize site


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