ChemSpider 2D Image | (2S,4R)-2-Butyl-4-{[(2S)-3,3-dimethyl-1-oxo-1-(4-pyridinylamino)-2-butanyl]carbamoyl}-6-(4-propylphenyl)hexanoic acid | C31H45N3O4

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

  • Molecular FormulaC31H45N3O4
  • Average mass523.707 Da
  • Monoisotopic mass523.341003 Da
  • ChemSpider ID8872721

  • 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-oxo-1-(4-pyridinylamino)-2-butanyl]carbamoyl}-6-(4-propylphenyl)hexanoic acid [ACD/IUPAC Name]
(2S,4R)-2-Butyl-4-{[(2S)-3,3-dimethyl-1-oxo-1-(4-pyridinylamino)-2-butanyl]carbamoyl}-6-(4-propylphenyl)hexansäure [German] [ACD/IUPAC Name]
Acide (2S,4R)-2-butyl-4-{[(2S)-3,3-diméthyl-1-oxo-1-(4-pyridinylamino)-2-butanyl]carbamoyl}-6-(4-propylphényl)hexanoïque [French] [ACD/IUPAC Name]
Benzenehexanoic acid, α-butyl-γ-[[[(1S)-2,2-dimethyl-1-[(4-pyridinylamino)carbonyl]propyl]amino]carbonyl]-4-propyl-, (αS,γR)- [ACD/Index Name]
(2S,4R)-2-Butyl-4-[(S)-2,2-dimethyl-1-(pyridin-4-ylcarbamoyl)-propylcarbamoyl]-6-(4-propyl-phenyl)-hexanoic acid
(2S,4R)-2-butyl-4-{[(2S)-3,3-dimethyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]carbamoyl}-6-(4-propylphenyl)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: 764.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.9±3.0 kJ/mol
Flash Point: 416.4±32.9 °C
Index of Refraction: 1.552
Molar Refractivity: 151.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: 6.83
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 647.91
ACD/KOC (pH 5.5): 1372.78
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 32.08
ACD/KOC (pH 7.4): 67.96
Polar Surface Area: 108 Å2
Polarizability: 60.2±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 475.1±3.0 cm3

Click to predict properties on the Chemicalize site


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