ChemSpider 2D Image | 2-(4-{2-tert-Butoxycarbonylamino-2-[4-(3-hydroxy-2-methoxycarbonyl-phenoxy)-butylcarbamoyl]-ethyl}-phenoxy)-malonic acid | C29H36N2O12

2-(4-{2-tert-Butoxycarbonylamino-2-[4-(3-hydroxy-2-methoxycarbonyl-phenoxy)-butylcarbamoyl]-ethyl}-phenoxy)-malonic acid

  • Molecular FormulaC29H36N2O12
  • Average mass604.602 Da
  • Monoisotopic mass604.226807 Da
  • ChemSpider ID394911

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

{4-[(2S)-3-({4-[3-Hydroxy-2-(methoxycarbonyl)phenoxy]butyl}amino)-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-oxopropyl]phenoxy}malonic acid [ACD/IUPAC Name]
{4-[(2S)-3-({4-[3-Hydroxy-2-(methoxycarbonyl)phenoxy]butyl}amino)-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-oxopropyl]phenoxy}malonsäure [German] [ACD/IUPAC Name]
2-(4-{2-tert-Butoxycarbonylamino-2-[4-(3-hydroxy-2-methoxycarbonyl-phenoxy)-butylcarbamoyl]-ethyl}-phenoxy)-malonic acid
Acide {4-[(2S)-3-({4-[3-hydroxy-2-(méthoxycarbonyl)phénoxy]butyl}amino)-2-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)-3-oxopropyl]phénoxy}malonique [French] [ACD/IUPAC Name]
Propanedioic acid, 2-[4-[(2S)-2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-[[4-[3-hydroxy-2-(methoxycarbonyl)phenoxy]butyl]amino]-3-oxopropyl]phenoxy]- [ACD/Index Name]
COMPOUND 15

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

941 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 847.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 129.1±3.0 kJ/mol
Flash Point: 466.6±34.3 °C
Index of Refraction: 1.570
Molar Refractivity: 150.0±0.3 cm3
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: 4.34
ACD/LogD (pH 5.5): -0.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 207 Å2
Polarizability: 59.5±0.5 10-24cm3
Surface Tension: 55.6±3.0 dyne/cm
Molar Volume: 457.3±3.0 cm3

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