[(3S)-3-(Methylcarbamoyl)-2-{[(2-Methyl-2-Propanyl)Oxy]Carbonyl}-1,2,3,4-Tetrahydro-7-Isoquinolinyl]Sulfamic Acid

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Properties Simple | Detailed

Formula C16H23N3O6S
IUPAC Name tert-butyl (3s,8ar)-3-(methylcarbamoyl)-7-(sulfonatoamino)-3,4,6,8a-tetrahydro-1h-isoquinolin-6-ide-2-carboxylate
Molecular Mass 385.435 g·mol−1
Heat of Formation -1086.6 ± 16.7 kJ·mol−1
Dipole Moment 4.16 ± 1.08 D
Volume 436.33 Å 3
Surface Area 374.33 Å 2
HOMO Energy -8.87 ± 0.55 eV
LUMO Energy 2.73 ± eV
Point Group Symmetry C1
Synonyms
  • 1c2
  • 3(s)-methylcarbamoyl-7-sulfoamino-3,4-dihydro-1h-isoquinoline-2-carboxylic acid tert-butyl ester
  • [(3s)-2-(tert-butoxy-oxomethyl)-3-(methylcarbamoyl)-3,4-dihydro-1h-isoquinolin-7-yl]sulfamic acid
  • [(3s)-2-tert-butoxycarbonyl-3-(methylcarbamoyl)-3,4-dihydro-1h-isoquinolin-7-yl]sulfamic acid
InChIKey PPSSYXOFPICMQD-ZDUSSCGKSA-N
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