ChemSpider 2D Image | (3S)-2-{N-[(1S)-1-Carboxy-3-(~2~H_5_)phenylpropyl]-D-alanyl}-6,7-dimethoxy-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid | C25H25D5N2O7

(3S)-2-{N-[(1S)-1-Carboxy-3-(2H5)phenylpropyl]-D-alanyl}-6,7-dimethoxy-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid

  • Molecular FormulaC25H25D5N2O7
  • Average mass475.546 Da
  • Monoisotopic mass475.236694 Da
  • ChemSpider ID114392437

  • defined stereocentres - 3 of 3 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(3S)-2-{N-[(1S)-1-Carboxy-3-(2H5)phenylpropyl]-D-alanyl}-6,7-dimethoxy-1,2,3,4-tetrahydro-3-isochinolincarbonsäure [German] [ACD/IUPAC Name]
(3S)-2-{N-[(1S)-1-Carboxy-3-(2H5)phenylpropyl]-D-alanyl}-6,7-dimethoxy-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid [ACD/IUPAC Name]
3-Isoquinolinecarboxylic acid, 2-[(2R)-2-[[(1S)-1-carboxy-3-(phenyl-d5)propyl]amino]-1-oxopropyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-, (3S)- [ACD/Index Name]
Acide (3S)-2-{N-[(1S)-1-carboxy-3-(2H5)phénylpropyl]-D-alanyl}-6,7-diméthoxy-1,2,3,4-tétrahydro-3-isoquinoléinecarboxylique [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 717.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.1±3.0 kJ/mol
Flash Point: 387.7±32.9 °C
Index of Refraction: 1.589
Molar Refractivity: 123.4±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): -1.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 125 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 366.3±3.0 cm3

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