3-{3-[(3S)-3-(Methylcarbamoyl)-7-(Sulfoamino)-3,4-Dihydro-2(1H)-Isoquinolinyl]-3-Oxopropyl}Benzoic Acid

Molecule SVG Image

Properties Simple | Detailed

Formula C21H23N3O7S
IUPAC Name 3-[3-[(3s)-3-(methylcarbamoyl)-7-(sulfoamino)-3,4-dihydro-1h-isoquinolin-2-yl]-3-oxo-propyl]benzoic acid
Molecular Mass 461.488 g·mol−1
Heat of Formation -1111.0 ± 16.7 kJ·mol−1
Dipole Moment 5.76 ± 1.08 D
Volume 508.51 Å 3
Surface Area 449.09 Å 2
HOMO Energy -9.07 ± 0.55 eV
LUMO Energy -1.01 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[3-(3(s)-methylcarbamoyl-7-sulfoamino-3,4,-dihydro-1h-isoquinolin-2-yl)-3-oxo-propyl]-benzoic acid
  • 3-[3-[(3s)-3-(methylcarbamoyl)-7-(sulfoamino)-3,4-dihydro-1h-isoquinolin-2-yl]-3-oxo-propyl]benzoic acid
  • 3-[3-[(3s)-3-(methylcarbamoyl)-7-(sulfoamino)-3,4-dihydro-1h-isoquinolin-2-yl]-3-oxopropyl]benzoic acid
  • 3-[3-keto-3-[(3s)-3-(methylcarbamoyl)-7-(sulfoamino)-3,4-dihydro-1h-isoquinolin-2-yl]propyl]benzoic acid
InChIKey AQIMGTQPGXDDPP-SFHVURJKSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H S C O N