ChemSpider 2D Image | (R)-KI16425 | C23H23ClN2O5S

(R)-KI16425

  • Molecular FormulaC23H23ClN2O5S
  • Average mass474.957 Da
  • Monoisotopic mass474.101624 Da
  • ChemSpider ID28640338

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(R)-KI16425
3-({4-[4-({[(1R)-1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]benzyl}sulfanyl)propanoic acid [ACD/IUPAC Name]
3-({4-[4-({[(1R)-1-(2-Chlorphenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]benzyl}sulfanyl)propansäure [German] [ACD/IUPAC Name]
Acide 3-({4-[4-({[(1R)-1-(2-chlorophényl)éthoxy]carbonyl}amino)-3-méthyl-1,2-oxazol-5-yl]benzyl}sulfanyl)propanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 3-[[[4-[4-[[[(1R)-1-(2-chlorophenyl)ethoxy]carbonyl]amino]-3-methyl-5-isoxazolyl]phenyl]methyl]thio]- [ACD/Index Name]
3-[({4-[4-({[(1R)-1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid
  • Miscellaneous

    • Chemical Class:

      A 3-[({4-[4-({[1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid that is the (<stereo>R</stereo>)-enantiomer of KI16425. ChEBI CHEBI:91197
      A 3-[({4-[4-({[1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid that is the (R)-enantiomer of KI16425. ChEBI CHEBI:91197

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

Density: 1.4±0.1 g/cm3
Boiling Point: 623.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.1±3.0 kJ/mol
Flash Point: 331.0±31.5 °C
Index of Refraction: 1.628
Molar Refractivity: 124.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 137.46
ACD/KOC (pH 5.5): 537.57
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 2.23
ACD/KOC (pH 7.4): 8.72
Polar Surface Area: 127 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 57.2±3.0 dyne/cm
Molar Volume: 350.8±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement