ChemSpider 2D Image | cis-4-[({[(3S)-2-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-3-isoquinolinyl]carbonyl}amino)methyl]cyclohexanecarboxylic acid | C23H32N2O5

cis-4-[({[(3S)-2-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-3-isoquinolinyl]carbonyl}amino)methyl]cyclohexanecarboxylic acid

  • Molecular FormulaC23H32N2O5
  • Average mass416.511 Da
  • Monoisotopic mass416.231110 Da
  • ChemSpider ID22880059

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

2(1H)-Isoquinolinecarboxylic acid, 3-[[[(cis-4-carboxycyclohexyl)methyl]amino]carbonyl]-3,4-dihydro-, 2-(1,1-dimethylethyl) ester, (3S)- [ACD/Index Name]
Acide cis-4-[({[(3S)-2-{[(2-méthyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tétrahydro-3-isoquinoléinyl]carbonyl}amino)méthyl]cyclohexanecarboxylique [French] [ACD/IUPAC Name]
cis-4-[({[(3S)-2-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-3-isochinolinyl]carbonyl}amino)methyl]cyclohexancarbonsäure [German] [ACD/IUPAC Name]
cis-4-[({[(3S)-2-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1,2,3,4-tetrahydro-3-isoquinolinyl]carbonyl}amino)methyl]cyclohexanecarboxylic acid [ACD/IUPAC 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: 639.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.2±3.0 kJ/mol
Flash Point: 340.4±31.5 °C
Index of Refraction: 1.551
Molar Refractivity: 111.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 41.94
ACD/KOC (pH 5.5): 306.06
ACD/LogD (pH 7.4): 0.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.95
Polar Surface Area: 96 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 349.3±3.0 cm3

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