ChemSpider 2D Image | (3S)-2-{N-[(2R)-1-Ethoxy-1-oxo-4-phenyl-2-butanyl]-L-alanyl}-6,7-dimethoxy-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid | C27H34N2O7

(3S)-2-{N-[(2R)-1-Ethoxy-1-oxo-4-phenyl-2-butanyl]-L-alanyl}-6,7-dimethoxy-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid

  • Molecular FormulaC27H34N2O7
  • Average mass498.568 Da
  • Monoisotopic mass498.236603 Da
  • ChemSpider ID28647662

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3S)-2-{N-[(2R)-1-Ethoxy-1-oxo-4-phenyl-2-butanyl]-L-alanyl}-6,7-dimethoxy-1,2,3,4-tetrahydro-3-isochinolincarbonsäure [German] [ACD/IUPAC Name]
(3S)-2-{N-[(2R)-1-Ethoxy-1-oxo-4-phenyl-2-butanyl]-L-alanyl}-6,7-dimethoxy-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid [ACD/IUPAC Name]
103775-11-7 [RN]
3-Isoquinolinecarboxylic acid, 2-[(2S)-2-[[(1R)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-, (3S)- [ACD/Index Name]
3-Isoquinolinecarboxylic acid, 2-[2-[[1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-, [3S-[2[R*(S*)],3R*]]-
Acide (3S)-2-{N-[(2R)-1-éthoxy-1-oxo-4-phényl-2-butanyl]-L-alanyl}-6,7-diméthoxy-1,2,3,4-tétrahydro-3-isoquinoléinecarboxylique [French] [ACD/IUPAC Name]
[3R-[2[S*(S*)]],3R*]-2-[2-[[l-(Ethoxycarbonyl)-3-phenylpropyl]amino]-l-oxopropyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-3-isoquinolinecarboxylic Acid
201939-40-4 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 709.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.9±3.0 kJ/mol
Flash Point: 382.8±32.9 °C
Index of Refraction: 1.565
Molar Refractivity: 132.9±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.06
ACD/LogD (pH 7.4): -0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 114 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 408.1±3.0 cm3

Click to predict properties on the Chemicalize site


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