ChemSpider 2D Image | (2S,4R)-2-Butyl-4-{[(2S)-3,3-dimethyl-1-(methylamino)-1-oxo-2-butanyl]carbamoyl}-6-[4-(2-phenylethyl)phenyl]hexanoic acid | C32H46N2O4

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

  • Molecular FormulaC32H46N2O4
  • Average mass522.719 Da
  • Monoisotopic mass522.345764 Da
  • ChemSpider ID8705436

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S,4R)-2-Butyl-4-{[(2S)-3,3-dimethyl-1-(methylamino)-1-oxo-2-butanyl]carbamoyl}-6-[4-(2-phenylethyl)phenyl]hexanoic acid [ACD/IUPAC Name]
(2S,4R)-2-Butyl-4-{[(2S)-3,3-dimethyl-1-(methylamino)-1-oxo-2-butanyl]carbamoyl}-6-[4-(2-phenylethyl)phenyl]hexansäure [German] [ACD/IUPAC Name]
Acide (2S,4R)-2-butyl-4-{[(2S)-3,3-diméthyl-1-(méthylamino)-1-oxo-2-butanyl]carbamoyl}-6-[4-(2-phényléthyl)phényl]hexanoïque [French] [ACD/IUPAC Name]
Benzenehexanoic acid, α-butyl-γ-[[[(1S)-2,2-dimethyl-1-[(methylamino)carbonyl]propyl]amino]carbonyl]-4-(2-phenylethyl)-, (αS,γR)- [ACD/Index Name]
(2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbamoyl-propylcarbamoyl)-6-(4-phenethyl-phenyl)-hexanoic acid
(2S,4R)-2-butyl-4-{[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl}-6-[4-(2-phenylethyl)phenyl]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: 739.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.2±3.0 kJ/mol
Flash Point: 400.8±32.9 °C
Index of Refraction: 1.539
Molar Refractivity: 152.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: 6.78
ACD/LogD (pH 5.5): 5.33
ACD/BCF (pH 5.5): 3837.36
ACD/KOC (pH 5.5): 6744.35
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 60.30
ACD/KOC (pH 7.4): 105.97
Polar Surface Area: 96 Å2
Polarizability: 60.5±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 487.6±3.0 cm3

Click to predict properties on the Chemicalize site


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