ChemSpider 2D Image | N-1,3-Benzodioxol-5-yl-N~2~-{[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]acetyl}-N~2~-(4-fluorobenzyl)-L-valinamide | C27H29FN4O4S

N-1,3-Benzodioxol-5-yl-N2-{[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]acetyl}-N2-(4-fluorobenzyl)-L-valinamide

  • Molecular FormulaC27H29FN4O4S
  • Average mass524.607 Da
  • Monoisotopic mass524.189331 Da
  • ChemSpider ID62481702

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Butanamide, N-1,3-benzodioxol-5-yl-2-[[2-[(4,6-dimethyl-2-pyrimidinyl)thio]acetyl][(4-fluorophenyl)methyl]amino]-3-methyl-, (2S)- [ACD/Index Name]
N-1,3-Benzodioxol-5-yl-N2-{[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]acetyl}-N2-(4-fluorbenzyl)-L-valinamid [German] [ACD/IUPAC Name]
N-1,3-Benzodioxol-5-yl-N2-{[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]acetyl}-N2-(4-fluorobenzyl)-L-valinamide [ACD/IUPAC Name]
N-1,3-Benzodioxol-5-yl-N2-{2-[(4,6-diméthyl-2-pyrimidinyl)sulfanyl]acétyl}-N2-(4-fluorobenzyl)-L-valinamide [French] [ACD/IUPAC 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: 717.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.9±3.0 kJ/mol
Flash Point: 387.9±32.9 °C
Index of Refraction: 1.632
Molar Refractivity: 140.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 5.94
ACD/LogD (pH 5.5): 4.39
ACD/BCF (pH 5.5): 1279.01
ACD/KOC (pH 5.5): 5827.57
ACD/LogD (pH 7.4): 4.39
ACD/BCF (pH 7.4): 1279.10
ACD/KOC (pH 7.4): 5827.99
Polar Surface Area: 119 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 63.4±5.0 dyne/cm
Molar Volume: 392.6±5.0 cm3

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