[3-[[[(2S)-butan-2-yl]-(3-nitrophenyl)carbonyl-amino]methyl]phenyl] ethanesulfonate

Systemtic Name: [3-[[[(2S)-butan-2-yl]-(3-nitrophenyl)carbonyl-amino]methyl]phenyl] ethanesulfonate Openeye Name: [3-[[[(1S)-1-methylpropyl]-(3-nitrobenzoyl)amino]methyl]phenyl] ethanesulfonate CAS Name: ethanesulfonic acid [3-[[[(2S)-butan-2-yl]-[(3-nitrophenyl)-oxomethyl]amino]methyl]phenyl] ester IUPAC Name: [3-[[[(2S)-butan-2-yl]-(3-nitrobenzoyl)amino]methyl]phenyl] ethanesulfonate Traditional Name: ethanesulfonic acid [3-[[[(1S)-1-methylpropyl]-(3-nitrobenzoyl)amino]methyl]phenyl] ester Formula: C20H24N2O6S MolecularWeight: 420.47936

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)N(CC1=CC(=CC=C1)OS(=O)(=O)CC)C(=O)C2=CC(=CC=C2)[N+](=O)[O-]

Isomeric SMILES

CC[C@H](C)N(CC1=CC(=CC=C1)OS(=O)(=O)CC)C(=O)C2=CC(=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C20H24N2O6S/c1-4-15(3)21(20(23)17-9-7-10-18(13-17)22(24)25)14-16-8-6-11-19(12-16)28-29(26,27)5-2/h6-13,15H,4-5,14H2,1-3H3/t15-/m0/s1