ChemSpider 2D Image | tert-Butyl (3S)-3-({(2S)-1-[(2-furylmethyl)amino]-3-methyl-1-oxobutan-2-yl}carbamoyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate | C25H33N3O5

tert-Butyl (3S)-3-({(2S)-1-[(2-furylmethyl)amino]-3-methyl-1-oxobutan-2-yl}carbamoyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate

  • Molecular FormulaC25H33N3O5
  • Average mass455.547 Da
  • Monoisotopic mass455.242035 Da
  • ChemSpider ID22881233

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S)-3-({(2S)-1-[(2-Furylméthyl)amino]-3-méthyl-1-oxo-2-butanyl}carbamoyl)-3,4-dihydro-2(1H)-isoquinoléinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2(1H)-Isoquinolinecarboxylic acid, 3-[[[(1S)-1-[[(2-furanylmethyl)amino]carbonyl]-2-methylpropyl]amino]carbonyl]-3,4-dihydro-, 1,1-dimethylethyl ester, (3S)- [ACD/Index Name]
2-Methyl-2-propanyl (3S)-3-({(2S)-1-[(2-furylmethyl)amino]-3-methyl-1-oxo-2-butanyl}carbamoyl)-3,4-dihydro-2(1H)-isoquinolinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(3S)-3-({(2S)-1-[(2-furylmethyl)amino]-3-methyl-1-oxo-2-butanyl}carbamoyl)-3,4-dihydro-2(1H)-isochinolincarboxylat [German] [ACD/IUPAC Name]
tert-Butyl (3S)-3-({(2S)-1-[(2-furylmethyl)amino]-3-methyl-1-oxobutan-2-yl}carbamoyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate
1014003-62-3 [RN]
3-{1-[(Furan-2-ylmethyl)-carbamoyl]-2-methyl-propylcarbamoyl}-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester
tert-butyl (3S)-3-({(2S)-1-[(furan-2-ylmethyl)amino]-3-methyl-1-oxobutan-2-yl}carbamoyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate
tert-butyl (3S)-3-[[(2S)-1-(furan-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 684.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.4±3.0 kJ/mol
    Flash Point: 367.9±31.5 °C
    Index of Refraction: 1.549
    Molar Refractivity: 123.1±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.18
    ACD/LogD (pH 5.5): 3.59
    ACD/BCF (pH 5.5): 313.20
    ACD/KOC (pH 5.5): 2128.73
    ACD/LogD (pH 7.4): 3.59
    ACD/BCF (pH 7.4): 313.20
    ACD/KOC (pH 7.4): 2128.73
    Polar Surface Area: 101 Å2
    Polarizability: 48.8±0.5 10-24cm3
    Surface Tension: 46.5±3.0 dyne/cm
    Molar Volume: 387.3±3.0 cm3

    Click to predict properties on the Chemicalize site


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