ChemSpider 2D Image | (3S)-3-[({1-(2-Fluorophenyl)-5-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-1H-pyrazol-3-yl}carbonyl)amino]-3-(2-methylphenyl)propanoic acid | C26H30FN3O5

(3S)-3-[({1-(2-Fluorophenyl)-5-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-1H-pyrazol-3-yl}carbonyl)amino]-3-(2-methylphenyl)propanoic acid

  • Molecular FormulaC26H30FN3O5
  • Average mass483.532 Da
  • Monoisotopic mass483.216949 Da
  • ChemSpider ID28642003

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S)-3-[({1-(2-Fluorophenyl)-5-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-1H-pyrazol-3-yl}carbonyl)amino]-3-(2-methylphenyl)propanoic acid [ACD/IUPAC Name]
(3S)-3-[({1-(2-Fluorphenyl)-5-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-1H-pyrazol-3-yl}carbonyl)amino]-3-(2-methylphenyl)propansäure [German] [ACD/IUPAC Name]
Acide (3S)-3-[({1-(2-fluorophényl)-5-[(2R)-2-hydroxy-3,3-diméthylbutoxy]-1H-pyrazol-3-yl}carbonyl)amino]-3-(2-méthylphényl)propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, β-[[[1-(2-fluorophenyl)-5-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-1H-pyrazol-3-yl]carbonyl]amino]-2-methyl-, (βS)- [ACD/Index Name]
S35

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

Density: 1.3±0.1 g/cm3
Boiling Point: 685.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.6±3.0 kJ/mol
Flash Point: 368.2±31.5 °C
Index of Refraction: 1.585
Molar Refractivity: 129.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 8.71
ACD/KOC (pH 5.5): 65.78
ACD/LogD (pH 7.4): 0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.12
Polar Surface Area: 114 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 44.2±7.0 dyne/cm
Molar Volume: 385.7±7.0 cm3

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