ChemSpider 2D Image | (4S,5R)-2-Isobutyl-1-[3-methoxy-4-(2-methyl-2-propanyl)benzoyl]-4-(methylsulfonyl)-5-(1,3-thiazol-2-yl)-L-proline | C25H34N2O6S2

(4S,5R)-2-Isobutyl-1-[3-methoxy-4-(2-methyl-2-propanyl)benzoyl]-4-(methylsulfonyl)-5-(1,3-thiazol-2-yl)-L-proline

  • Molecular FormulaC25H34N2O6S2
  • Average mass522.677 Da
  • Monoisotopic mass522.185852 Da
  • ChemSpider ID8047124

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(4S,5R)-2-Isobutyl-1-[3-methoxy-4-(2-methyl-2-propanyl)benzoyl]-4-(methylsulfonyl)-5-(1,3-thiazol-2-yl)-L-prolin [German] [ACD/IUPAC Name]
(4S,5R)-2-Isobutyl-1-[3-methoxy-4-(2-methyl-2-propanyl)benzoyl]-4-(methylsulfonyl)-5-(1,3-thiazol-2-yl)-L-proline [ACD/IUPAC Name]
(4S,5R)-2-Isobutyl-1-[3-méthoxy-4-(2-méthyl-2-propanyl)benzoyl]-4-(méthylsulfonyl)-5-(1,3-thiazol-2-yl)-L-proline [French] [ACD/IUPAC Name]
L-Proline, 1-[4-(1,1-dimethylethyl)-3-methoxybenzoyl]-2-(2-methylpropyl)-4-(methylsulfonyl)-5-(2-thiazolyl)-, (4S,5R)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 736.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.7±3.0 kJ/mol
Flash Point: 399.1±32.9 °C
Index of Refraction: 1.595
Molar Refractivity: 135.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 7.23
ACD/KOC (pH 5.5): 46.23
ACD/LogD (pH 7.4): 0.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.03
Polar Surface Area: 150 Å2
Polarizability: 53.8±0.5 10-24cm3
Surface Tension: 59.0±5.0 dyne/cm
Molar Volume: 399.1±5.0 cm3

Click to predict properties on the Chemicalize site


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