ChemSpider 2D Image | (3S)-3-(4-Chloro-3-{[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino}phenyl)-3-cyclopropylpropanoic acid | C23H22Cl2F3NO3

(3S)-3-(4-Chloro-3-{[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino}phenyl)-3-cyclopropylpropanoic acid

  • Molecular FormulaC23H22Cl2F3NO3
  • Average mass488.327 Da
  • Monoisotopic mass487.092896 Da
  • ChemSpider ID75533796

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3S)-3-(4-Chlor-3-{[(2S,3R)-2-(4-chlorphenyl)-4,4,4-trifluor-3-methylbutanoyl]amino}phenyl)-3-cyclopropylpropansäure [German] [ACD/IUPAC Name]
(3S)-3-(4-Chloro-3-{[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino}phenyl)-3-cyclopropylpropanoic acid [ACD/IUPAC Name]
Acide (3S)-3-(4-chloro-3-{[(2S,3R)-2-(4-chlorophényl)-4,4,4-trifluoro-3-méthylbutanoyl]amino}phényl)-3-cyclopropylpropanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methyl-1-oxobutyl]amino]-β-cyclopropyl-, (βS)- [ACD/Index Name]
(3S)-3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoic acid
1402936-61-1 [RN]
Runcaciguat

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

Density: 1.4±0.1 g/cm3
Boiling Point: 600.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.0±3.0 kJ/mol
Flash Point: 317.0±31.5 °C
Index of Refraction: 1.592
Molar Refractivity: 116.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.58
ACD/LogD (pH 5.5): 4.69
ACD/BCF (pH 5.5): 1252.05
ACD/KOC (pH 5.5): 3008.18
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 19.67
ACD/KOC (pH 7.4): 47.27
Polar Surface Area: 66 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 344.7±3.0 cm3

Click to predict properties on the Chemicalize site


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