[(3R)-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 [(3r)-3-(methylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1h-isoquinolin-7-yl]sulfamic acid
Molecular Mass 385.435 g·mol−1
Heat of Formation -1086.5 ± 16.7 kJ·mol−1
Dipole Moment 4.36 ± 1.08 D
Volume 435.44 Å 3
Surface Area 376.56 Å 2
HOMO Energy -8.84 ± 0.55 eV
LUMO Energy 2.75 ± eV
Point Group Symmetry C1
Synonyms
  • 3(r)-methylcarbamoyl-7-sulfoamino-3,4-dihydro-1h-isoquinoline-2-carboxylic acid tert-butyl ester
  • [(3r)-2-(tert-butoxy-oxomethyl)-3-(methylcarbamoyl)-3,4-dihydro-1h-isoquinolin-7-yl]sulfamic acid
  • [(3r)-2-tert-butoxycarbonyl-3-(methylcarbamoyl)-3,4-dihydro-1h-isoquinolin-7-yl]sulfamic acid
  • ent
InChIKey PPSSYXOFPICMQD-CYBMUJFWSA-N
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