ChemSpider 2D Image | (2S,4R)-2-Butyl-6-(4'-carbamoyl-4-biphenylyl)-4-{[(2S)-3,3-dimethyl-1-(methylamino)-1-oxo-2-butanyl]carbamoyl}hexanoic acid | C31H43N3O5

(2S,4R)-2-Butyl-6-(4'-carbamoyl-4-biphenylyl)-4-{[(2S)-3,3-dimethyl-1-(methylamino)-1-oxo-2-butanyl]carbamoyl}hexanoic acid

  • Molecular FormulaC31H43N3O5
  • Average mass537.690 Da
  • Monoisotopic mass537.320251 Da
  • ChemSpider ID9975196

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S,4R)-2-Butyl-6-(4'-carbamoyl-4-biphenylyl)-4-{[(2S)-3,3-dimethyl-1-(methylamino)-1-oxo-2-butanyl]carbamoyl}hexanoic acid [ACD/IUPAC Name]
(2S,4R)-2-Butyl-6-(4'-carbamoyl-4-biphenylyl)-4-{[(2S)-3,3-dimethyl-1-(methylamino)-1-oxo-2-butanyl]carbamoyl}hexansäure [German] [ACD/IUPAC Name]
[1,1'-Biphenyl]-4-hexanoic acid, 4'-(aminocarbonyl)-α-butyl-γ-[[[(1S)-2,2-dimethyl-1-[(methylamino)carbonyl]propyl]amino]carbonyl]-, (αS,γR)- [ACD/Index Name]
Acide (2S,4R)-2-butyl-6-(4'-carbamoyl-4-biphénylyl)-4-{[(2S)-3,3-diméthyl-1-(méthylamino)-1-oxo-2-butanyl]carbamoyl}hexanoïque [French] [ACD/IUPAC Name]
(2S,4R)-2-Butyl-6-(4'-carbamoyl-biphenyl-4-yl)-4-((S)-2,2-dimethyl-1-methylcarbamoyl-propylcarbamoyl)-hexanoic acid
(2S,4R)-2-butyl-6-(4'-carbamoylbiphenyl-4-yl)-4-{[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl}hexanoic acid

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

Density: 1.1±0.1 g/cm3
Boiling Point: 815.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.3±3.0 kJ/mol
Flash Point: 447.2±34.3 °C
Index of Refraction: 1.549
Molar Refractivity: 152.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 133.39
ACD/KOC (pH 5.5): 607.70
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 2.10
ACD/KOC (pH 7.4): 9.55
Polar Surface Area: 139 Å2
Polarizability: 60.3±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 478.0±3.0 cm3

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