ChemSpider 2D Image | Methyl (3R)-3-{[1-(4-iodobenzoyl)-L-prolyl]amino}-2,2,5-trimethylhexanoate | C22H31IN2O4

Methyl (3R)-3-{[1-(4-iodobenzoyl)-L-prolyl]amino}-2,2,5-trimethylhexanoate

  • Molecular FormulaC22H31IN2O4
  • Average mass514.397 Da
  • Monoisotopic mass514.132813 Da
  • ChemSpider ID30658972

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3R)-3-{[1-(4-Iodobenzoyl)-L-prolyl]amino}-2,2,5-triméthylhexanoate de méthyle [French] [ACD/IUPAC Name]
Hexanoic acid, 3-[[[(2S)-1-(4-iodobenzoyl)-2-pyrrolidinyl]carbonyl]amino]-2,2,5-trimethyl-, methyl ester, (3R)- [ACD/Index Name]
Methyl (3R)-3-{[1-(4-iodobenzoyl)-L-prolyl]amino}-2,2,5-trimethylhexanoate [ACD/IUPAC Name]
Methyl-(3R)-3-{[1-(4-iodbenzoyl)-L-prolyl]amino}-2,2,5-trimethylhexanoat [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 623.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.3±3.0 kJ/mol
Flash Point: 330.7±31.5 °C
Index of Refraction: 1.563
Molar Refractivity: 120.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 406.50
ACD/KOC (pH 5.5): 2565.49
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 406.50
ACD/KOC (pH 7.4): 2565.49
Polar Surface Area: 76 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 371.8±3.0 cm3

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