ChemSpider 2D Image | (2S)-2-Amino-2-benzyl-3-hydroxypropyl 3-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-5-[methyl(methylsulfonyl)amino]benzoate | C28H32FN3O6S

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

  • Molecular FormulaC28H32FN3O6S
  • Average mass557.634 Da
  • Monoisotopic mass557.199585 Da
  • ChemSpider ID10137719

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S)-2-amino-2-benzyl-3-hydroxypropyl 3-({[(1R)-1-(4-fluorophenyl)ethyl]amino}carbonyl)-5-[methyl(methylsulfonyl)amino]benzoate
(2S)-2-Amino-2-benzyl-3-hydroxypropyl 3-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-5-[methyl(methylsulfonyl)amino]benzoate [ACD/IUPAC Name]
(2S)-2-Amino-2-benzyl-3-hydroxypropyl-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 (2S)-2-amino-2-benzyl-3-hydroxypropyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]carbonyl]-5-[methyl(methylsulfonyl)amino]-, (2S)-2-amino-3-hydroxy-2-(phenylmethyl)propyl ester [ACD/Index Name]
I03

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: 1.612
Molar Refractivity: 146.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.81
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 29.77
ACD/KOC (pH 7.4): 245.09
Polar Surface Area: 147 Å2
Polarizability: 57.9±0.5 10-24cm3
Surface Tension: 58.1±3.0 dyne/cm
Molar Volume: 420.3±3.0 cm3

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