[5-[[[(2S)-2-ethylhexanoyl]-propan-2-yl-amino]methyl]-2-methoxy-phenyl] ethanesulfonate

Systemtic Name: [5-[[[(2S)-2-ethylhexanoyl]-propan-2-yl-amino]methyl]-2-methoxy-phenyl] ethanesulfonate Openeye Name: [5-[[[(2S)-2-ethylhexanoyl]-isopropyl-amino]methyl]-2-methoxy-phenyl] ethanesulfonate CAS Name: ethanesulfonic acid [5-[[[(2S)-2-ethyl-1-oxohexyl]-propan-2-ylamino]methyl]-2-methoxyphenyl] ester IUPAC Name: [5-[[[(2S)-2-ethylhexanoyl]-propan-2-ylamino]methyl]-2-methoxyphenyl] ethanesulfonate Traditional Name: ethanesulfonic acid [5-[[[(2S)-2-ethylhexanoyl]-isopropyl-amino]methyl]-2-methoxy-phenyl] ester Formula: C21H35NO5S MolecularWeight: 413.5713

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H35NO5S/c1-7-10-11-18(8-2)21(23)22(16(4)5)15-17-12-13-19(26-6)20(14-17)27-28(24,25)9-3/h12-14,16,18H,7-11,15H2,1-6H3/t18-/m0/s1