2-(Carboxymethoxy)-5-[(2S,3R)-3-Hydroxy-2-{[(1S,2S)-1-Hydroxy-2-({(S)-Hydroxy[(2-Methyl-2-Propanyl)Oxy]Methyl}Amino)-3-Phenylpropyl]Amino}-3-(Pentylamino)Propyl]Benzoic Acid

Molecule SVG Image

Properties Simple | Detailed

Formula C31H47N3O9
IUPAC Name 5-[(2s,3r)-2-[[(1s,2s)-2-[[(s)-tert-butoxy(hydroxy)methyl]amino]-1-hydroxy-3-phenyl-propyl]amino]-3-hydroxy-3-(pentylamino)propyl]-2-(carboxymethoxy)benzoic acid
Molecular Mass 605.720 g·mol−1
Heat of Formation -1776.8 ± 16.7 kJ·mol−1
Dipole Moment 4.53 ± 1.08 D
Volume 759.06 Å 3
Surface Area 528.49 Å 2
HOMO Energy -9.06 ± 0.55 eV
LUMO Energy -0.48 ± eV
Point Group Symmetry C1
Synonyms
  • 2-(carboxymethyloxy)-5-[(2s,3r)-3-hydroxy-2-[[(1s,2s)-1-hydroxy-2-[[(s)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3-phenyl-propyl]amino]-3-(pentylamino)propyl]benzoic acid
  • 2-(carboxymethyloxy)-5-[(2s,3r)-3-hydroxy-2-[[(1s,2s)-1-hydroxy-2-[[(s)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3-phenylpropyl]amino]-3-(pentylamino)propyl]benzoic acid
  • 5-(2-{2-[(tert-butoxy-hydroxy-methyl)-amino]-1-hydroxy-3-phenyl-propylamino}-3-hydroxy-3-pentylamino-propyl)-2-carboxymethoxy-benzoic acid
  • 5-[(2s,3r)-2-[[(1s,2s)-2-[[(s)-tert-butoxy-hydroxy-methyl]amino]-1-hydroxy-3-phenyl-propyl]amino]-3-hydroxy-3-(pentylamino)propyl]-2-(carboxymethyloxy)benzoic acid
  • 5-[(2s,3r)-2-[[(1s,2s)-2-[[(s)-tert-butoxy-hydroxymethyl]amino]-1-hydroxy-3-phenylpropyl]amino]-3-hydroxy-3-(pentylamino)propyl]-2-(carboxymethyloxy)benzoic acid
  • 5-[(2s,3r)-3-(amylamino)-2-[[(1s,2s)-2-[[(s)-tert-butoxy-hydroxy-methyl]amino]-1-hydroxy-3-phenyl-propyl]amino]-3-hydroxy-propyl]-2-(carboxymethyloxy)benzoic acid
  • pnu177836
  • tbh
InChIKey WVFJFYADATXBBE-JIFQQKSFSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O N