ChemSpider 2D Image | (3S)-4-[(4-{[3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-methylbenzyl]oxy}-2,5-difluorobenzyl)amino]-3-hydroxybutanoic acid | C27H27F2NO6

(3S)-4-[(4-{[3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-methylbenzyl]oxy}-2,5-difluorobenzyl)amino]-3-hydroxybutanoic acid

  • Molecular FormulaC27H27F2NO6
  • Average mass499.503 Da
  • Monoisotopic mass499.180634 Da
  • ChemSpider ID76786775

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-4-[(4-{[3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-methylbenzyl]oxy}-2,5-difluorbenzyl)amino]-3-hydroxybutansäure [German] [ACD/IUPAC Name]
(3S)-4-[(4-{[3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-methylbenzyl]oxy}-2,5-difluorobenzyl)amino]-3-hydroxybutanoic acid [ACD/IUPAC Name]
Acide (3S)-4-[(4-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-méthylbenzyl]oxy}-2,5-difluorobenzyl)amino]-3-hydroxybutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2,5-difluorophenyl]methyl]amino]-3-hydroxy-, (3S)- [ACD/Index Name]
1675203-82-3 [RN]
BMS-200

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

Density: 1.3±0.1 g/cm3
Boiling Point: 680.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.8±3.0 kJ/mol
Flash Point: 365.1±31.5 °C
Index of Refraction: 1.593
Molar Refractivity: 127.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 1.02
ACD/KOC (pH 5.5): 7.00
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.27
Polar Surface Area: 97 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 376.7±3.0 cm3

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