[5-[[[(2S)-butan-2-yl]-(cyclohexylcarbamoyl)amino]methyl]-2-methoxy-phenyl] ethanesulfonate

Systemtic Name: [5-[[[(2S)-butan-2-yl]-(cyclohexylcarbamoyl)amino]methyl]-2-methoxy-phenyl] ethanesulfonate Openeye Name: [5-[[cyclohexylcarbamoyl-[(1S)-1-methylpropyl]amino]methyl]-2-methoxy-phenyl] ethanesulfonate CAS Name: ethanesulfonic acid [5-[[[(2S)-butan-2-yl]-[(cyclohexylamino)-oxomethyl]amino]methyl]-2-methoxyphenyl] ester IUPAC Name: [5-[[[(2S)-butan-2-yl]-(cyclohexylcarbamoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate Traditional Name: ethanesulfonic acid [5-[[cyclohexylcarbamoyl-[(1S)-1-methylpropyl]amino]methyl]-2-methoxy-phenyl] ester Formula: C21H34N2O5S MolecularWeight: 426.57006

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)N(CC1=CC(=C(C=C1)OC)OS(=O)(=O)CC)C(=O)NC2CCCCC2

Isomeric SMILES

CC[C@H](C)N(CC1=CC(=C(C=C1)OC)OS(=O)(=O)CC)C(=O)NC2CCCCC2

InChI

InChI=1S/C21H34N2O5S/c1-5-16(3)23(21(24)22-18-10-8-7-9-11-18)15-17-12-13-19(27-4)20(14-17)28-29(25,26)6-2/h12-14,16,18H,5-11,15H2,1-4H3,(H,22,24)/t16-/m0/s1