ChemSpider 2D Image | 2-Methyl-2-propanyl 5-{[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenyl-2-butanyl]carbamoyl}-1-(2-isopropoxy-2-oxoethyl)-4-methyl-1,4-dihydro-3-pyridinecarboxylate | C30H43N3O6

2-Methyl-2-propanyl 5-{[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenyl-2-butanyl]carbamoyl}-1-(2-isopropoxy-2-oxoethyl)-4-methyl-1,4-dihydro-3-pyridinecarboxylate

  • Molecular FormulaC30H43N3O6
  • Average mass541.679 Da
  • Monoisotopic mass541.315186 Da
  • ChemSpider ID24750134

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

1(4H)-Pyridineacetic acid, 3-[[[(1S,2R)-3-(cyclopropylamino)-2-hydroxy-1-(phenylmethyl)propyl]amino]carbonyl]-5-[(1,1-dimethylethoxy)carbonyl]-4-methyl-, 1-methylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 5-{[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenyl-2-butanyl]carbamoyl}-1-(2-isopropoxy-2-oxoethyl)-4-methyl-1,4-dihydro-3-pyridinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-5-{[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenyl-2-butanyl]carbamoyl}-1-(2-isopropoxy-2-oxoethyl)-4-methyl-1,4-dihydro-3-pyridincarboxylat [German] [ACD/IUPAC Name]
5-{[(2S,3R)-4-(Cyclopropylamino)-3-hydroxy-1-phényl-2-butanyl]carbamoyl}-1-(2-isopropoxy-2-oxoéthyl)-4-méthyl-1,4-dihydro-3-pyridinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
tert-butyl 5-((2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-ylcarbamoyl)-1-(2-isopropoxy-2-oxoethyl)-4-methyl-1,4-dihydropyridine-3-carboxylate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 720.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.5±3.0 kJ/mol
Flash Point: 389.6±32.9 °C
Index of Refraction: 1.573
Molar Refractivity: 149.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 1.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.17
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 45.85
ACD/KOC (pH 7.4): 302.78
Polar Surface Area: 117 Å2
Polarizability: 59.3±0.5 10-24cm3
Surface Tension: 51.4±5.0 dyne/cm
Molar Volume: 454.2±5.0 cm3

Click to predict properties on the Chemicalize site


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