[5-[[[(2S)-2-ethylhexanoyl]-(2-methylpropyl)amino]methyl]-2-methoxy-phenyl] methanesulfonate

Systemtic Name: [5-[[[(2S)-2-ethylhexanoyl]-(2-methylpropyl)amino]methyl]-2-methoxy-phenyl] methanesulfonate Openeye Name: [5-[[[(2S)-2-ethylhexanoyl]-isobutyl-amino]methyl]-2-methoxy-phenyl] methanesulfonate CAS Name: methanesulfonic acid [5-[[[(2S)-2-ethyl-1-oxohexyl]-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] ester IUPAC Name: [5-[[[(2S)-2-ethylhexanoyl]-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate Traditional Name: methanesulfonic acid [5-[[[(2S)-2-ethylhexanoyl]-isobutyl-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)C)CC(C)C

Isomeric SMILES

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

InChI

InChI=1S/C21H35NO5S/c1-7-9-10-18(8-2)21(23)22(14-16(3)4)15-17-11-12-19(26-5)20(13-17)27-28(6,24)25/h11-13,16,18H,7-10,14-15H2,1-6H3/t18-/m0/s1