ChemSpider 2D Image | (3S)-3-(3,4-Dimethoxyphenyl)-3-({N-[(4-{2-[(2-methylphenyl)amino]-2-oxoethyl}phenyl)acetyl]-N-[2-(4-morpholinyl)ethyl]glycyl}amino)propanoic acid | C36H44N4O8

(3S)-3-(3,4-Dimethoxyphenyl)-3-({N-[(4-{2-[(2-methylphenyl)amino]-2-oxoethyl}phenyl)acetyl]-N-[2-(4-morpholinyl)ethyl]glycyl}amino)propanoic acid

  • Molecular FormulaC36H44N4O8
  • Average mass660.757 Da
  • Monoisotopic mass660.315918 Da
  • ChemSpider ID8297963
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(3S)-3-(3,4-Dimethoxyphenyl)-3-({N-[(4-{2-[(2-methylphenyl)amino]-2-oxoethyl}phenyl)acetyl]-N-[2-(4-morpholinyl)ethyl]glycyl}amino)propanoic acid [ACD/IUPAC Name]
(3S)-3-(3,4-Dimethoxyphenyl)-3-({N-[(4-{2-[(2-methylphenyl)amino]-2-oxoethyl}phenyl)acetyl]-N-[2-(4-morpholinyl)ethyl]glycyl}amino)propansäure [German] [ACD/IUPAC Name]
Acide (3S)-3-(3,4-diméthoxyphényl)-3-({N-[2-(4-{2-[(2-méthylphényl)amino]-2-oxoéthyl}phényl)acétyl]-N-[2-(4-morpholinyl)éthyl]glycyl}amino)propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 3,4-dimethoxy-β-[[2-[[2-[4-[2-[(2-methylphenyl)amino]-2-oxoethyl]phenyl]acetyl][2-(4-morpholinyl)ethyl]amino]acetyl]amino]-, (βS)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 915.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 139.4±3.0 kJ/mol
Flash Point: 507.3±34.3 °C
Index of Refraction: 1.600
Molar Refractivity: 180.2±0.3 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.50
ACD/LogD (pH 7.4): -0.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 147 Å2
Polarizability: 71.5±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 526.8±3.0 cm3

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