ChemSpider 2D Image | 3-(4-{[5-(1,2-Dithiolan-3-yl)pentanoyl]amino}phenyl)-2-propoxypropanoic acid | C20H29NO4S2

3-(4-{[5-(1,2-Dithiolan-3-yl)pentanoyl]amino}phenyl)-2-propoxypropanoic acid

  • Molecular FormulaC20H29NO4S2
  • Average mass411.579 Da
  • Monoisotopic mass411.153809 Da
  • ChemSpider ID24626793

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

3-(4-{[5-(1,2-Dithiolan-3-yl)pentanoyl]amino}phenyl)-2-propoxypropanoic acid [ACD/IUPAC Name]
3-(4-{[5-(1,2-Dithiolan-3-yl)pentanoyl]amino}phenyl)-2-propoxypropansäure [German] [ACD/IUPAC Name]
Acide 3-(4-{[5-(1,2-dithiolan-3-yl)pentanoyl]amino}phényl)-2-propoxypropanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 4-[[5-(1,2-dithiolan-3-yl)-1-oxopentyl]amino]-α-propoxy- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 629.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.9±3.0 kJ/mol
Flash Point: 334.4±28.7 °C
Index of Refraction: 1.594
Molar Refractivity: 113.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 7.32
ACD/KOC (pH 5.5): 41.44
ACD/LogD (pH 7.4): 0.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.12
Polar Surface Area: 126 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 53.5±3.0 dyne/cm
Molar Volume: 335.9±3.0 cm3

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