ChemSpider 2D Image | Benzyl (3S)-2-{N-[(2S)-1-ethoxy-1-oxo-4-phenyl-2-butanyl]-L-alanyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate | C32H36N2O5

Benzyl (3S)-2-{N-[(2S)-1-ethoxy-1-oxo-4-phenyl-2-butanyl]-L-alanyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate

  • Molecular FormulaC32H36N2O5
  • Average mass528.639 Da
  • Monoisotopic mass528.262451 Da
  • ChemSpider ID9267785

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3S)-2-{N-[(2S)-1-Éthoxy-1-oxo-4-phényl-2-butanyl]-L-alanyl}-1,2,3,4-tétrahydro-3-isoquinoléinecarboxylate de benzyle [French] [ACD/IUPAC Name]
3-Isoquinolinecarboxylic acid, 2-[(2S)-2-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]-1,2,3,4-tetrahydro-, phenylmethyl ester, (3S)- [ACD/Index Name]
Benzyl (3S)-2-{N-[(2S)-1-ethoxy-1-oxo-4-phenyl-2-butanyl]-L-alanyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate [ACD/IUPAC Name]
Benzyl-(3S)-2-{N-[(2S)-1-ethoxy-1-oxo-4-phenyl-2-butanyl]-L-alanyl}-1,2,3,4-tetrahydro-3-isochinolincarboxylat [German] [ACD/IUPAC Name]
Quinapril benzyl ester
Quinapril benzylester

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

CCRIS 4693 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 693.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.6±3.0 kJ/mol
Flash Point: 373.1±31.5 °C
Index of Refraction: 1.582
Molar Refractivity: 148.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 6.39
ACD/LogD (pH 5.5): 5.11
ACD/BCF (pH 5.5): 3998.06
ACD/KOC (pH 5.5): 11444.42
ACD/LogD (pH 7.4): 5.32
ACD/BCF (pH 7.4): 6511.73
ACD/KOC (pH 7.4): 18639.81
Polar Surface Area: 85 Å2
Polarizability: 59.0±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 446.2±3.0 cm3

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