[(3S)-2-[(Benzyloxy)Carbonyl]-3-(Methylcarbamoyl)-1,2,3,4-Tetrahydro-7-Isoquinolinyl]Sulfamic Acid

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Properties Simple | Detailed

Formula C19H21N3O6S
IUPAC Name [(3s)-2-benzyloxycarbonyl-3-(methylcarbamoyl)-3,4-dihydro-1h-isoquinolin-7-yl]sulfamic acid
Molecular Mass 419.452 g·mol−1
Heat of Formation -872.4 ± 16.7 kJ·mol−1
Dipole Moment 5.22 ± 1.08 D
Volume 462.6 Å 3
Surface Area 409.92 Å 2
HOMO Energy -8.95 ± 0.55 eV
LUMO Energy 2.68 ± eV
Point Group Symmetry C1
Synonyms
  • (3r)-methylcarbamoyl-7-sulfoamino-3,4-dihydro-1h-isoquinoline-2-carboxylic acid benzyl ester
  • [(3s)-2-(benzyloxycarbonyl)-3-(methylcarbamoyl)-3,4-dihydro-1h-isoquinolin-7-yl]sulfamic acid
  • [(3s)-3-(methylcarbamoyl)-2-(phenylmethoxycarbonyl)-3,4-dihydro-1h-isoquinolin-7-yl]sulfamic acid
  • [(3s)-3-(methylcarbamoyl)-2-[oxo-(phenylmethoxy)methyl]-3,4-dihydro-1h-isoquinolin-7-yl]sulfamic acid
  • sk2
InChIKey MFDBNNQUDZFSES-KRWDZBQOSA-N
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