[3-[[[(2R)-2-phenylbutanoyl]-propan-2-yl-amino]methyl]phenyl] ethanesulfonate

Systemtic Name: [3-[[[(2R)-2-phenylbutanoyl]-propan-2-yl-amino]methyl]phenyl] ethanesulfonate Openeye Name: [3-[[isopropyl-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl] ethanesulfonate CAS Name: ethanesulfonic acid [3-[[[(2R)-1-oxo-2-phenylbutyl]-propan-2-ylamino]methyl]phenyl] ester IUPAC Name: [3-[[[(2R)-2-phenylbutanoyl]-propan-2-ylamino]methyl]phenyl] ethanesulfonate Traditional Name: ethanesulfonic acid [3-[[isopropyl-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl] ester Formula: C22H29NO4S MolecularWeight: 403.53496

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C1=CC=CC=C1)C(=O)N(CC2=CC(=CC=C2)OS(=O)(=O)CC)C(C)C

Isomeric SMILES

CC[C@H](C1=CC=CC=C1)C(=O)N(CC2=CC(=CC=C2)OS(=O)(=O)CC)C(C)C

InChI

InChI=1S/C22H29NO4S/c1-5-21(19-12-8-7-9-13-19)22(24)23(17(3)4)16-18-11-10-14-20(15-18)27-28(25,26)6-2/h7-15,17,21H,5-6,16H2,1-4H3/t21-/m1/s1