[3-[[[(2S)-2-ethylhexanoyl]-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate

Systemtic Name: [3-[[[(2S)-2-ethylhexanoyl]-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate Openeye Name: [3-[[[(2S)-2-ethylhexanoyl]-isobutyl-amino]methyl]phenyl] ethanesulfonate CAS Name: ethanesulfonic acid [3-[[[(2S)-2-ethyl-1-oxohexyl]-(2-methylpropyl)amino]methyl]phenyl] ester IUPAC Name: [3-[[[(2S)-2-ethylhexanoyl]-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate Traditional Name: ethanesulfonic acid [3-[[[(2S)-2-ethylhexanoyl]-isobutyl-amino]methyl]phenyl] ester Formula: C21H35NO4S MolecularWeight: 397.5719

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(CC)C(=O)N(CC1=CC(=CC=C1)OS(=O)(=O)CC)CC(C)C

Isomeric SMILES

CCCC[C@H](CC)C(=O)N(CC1=CC(=CC=C1)OS(=O)(=O)CC)CC(C)C

InChI

InChI=1S/C21H35NO4S/c1-6-9-12-19(7-2)21(23)22(15-17(4)5)16-18-11-10-13-20(14-18)26-27(24,25)8-3/h10-11,13-14,17,19H,6-9,12,15-16H2,1-5H3/t19-/m0/s1