ChemSpider 2D Image | 4-({4-[(2S)-2-({[trans-4-(Aminomethyl)cyclohexyl]carbonyl}amino)-3-(octylamino)-3-oxopropyl]phenoxy}methyl)benzoic acid | C33H47N3O5

4-({4-[(2S)-2-({[trans-4-(Aminomethyl)cyclohexyl]carbonyl}amino)-3-(octylamino)-3-oxopropyl]phenoxy}methyl)benzoic acid

  • Molecular FormulaC33H47N3O5
  • Average mass565.743 Da
  • Monoisotopic mass565.351563 Da
  • ChemSpider ID58916677

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

4-({4-[(2S)-2-({[trans-4-(Aminomethyl)cyclohexyl]carbonyl}amino)-3-(octylamino)-3-oxopropyl]phenoxy}methyl)benzoesäure [German] [ACD/IUPAC Name]
4-({4-[(2S)-2-({[trans-4-(Aminomethyl)cyclohexyl]carbonyl}amino)-3-(octylamino)-3-oxopropyl]phenoxy}methyl)benzoic acid [ACD/IUPAC Name]
Acide 4-({4-[(2S)-2-({[trans-4-(aminométhyl)cyclohexyl]carbonyl}amino)-3-(octylamino)-3-oxopropyl]phénoxy}méthyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[4-[(2S)-2-[[[trans-4-(aminomethyl)cyclohexyl]carbonyl]amino]-3-(octylamino)-3-oxopropyl]phenoxy]methyl]- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 822.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 125.4±3.0 kJ/mol
Flash Point: 451.4±34.3 °C
Index of Refraction: 1.557
Molar Refractivity: 161.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 6.21
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 122.35
ACD/KOC (pH 5.5): 209.48
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 126.47
ACD/KOC (pH 7.4): 216.54
Polar Surface Area: 131 Å2
Polarizability: 63.9±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 500.6±3.0 cm3

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