[5-[[[(2S)-butan-2-yl]-(2-methoxyethanoyl)amino]methyl]-2-methoxy-phenyl] propane-2-sulfonate

Systemtic Name: [5-[[[(2S)-butan-2-yl]-(2-methoxyethanoyl)amino]methyl]-2-methoxy-phenyl] propane-2-sulfonate Openeye Name: [2-methoxy-5-[[(2-methoxyacetyl)-[(1S)-1-methylpropyl]amino]methyl]phenyl] propane-2-sulfonate CAS Name: 2-propanesulfonic acid IUPAC Name: [5-[[[(2S)-butan-2-yl]-(2-methoxyacetyl)amino]methyl]-2-methoxyphenyl] propane-2-sulfonate Traditional Name: propane-2-sulfonic acid [2-methoxy-5-[[(2-methoxyacetyl)-[(1S)-1-methylpropyl]amino]methyl]phenyl] ester Formula: C18H29NO6S MolecularWeight: 387.49096

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H29NO6S/c1-7-14(4)19(18(20)12-23-5)11-15-8-9-16(24-6)17(10-15)25-26(21,22)13(2)3/h8-10,13-14H,7,11-12H2,1-6H3/t14-/m0/s1