[4-[[[(2S)-2-ethylhexanoyl]-(phenylmethyl)amino]methyl]phenyl] methanesulfonate

Systemtic Name: [4-[[[(2S)-2-ethylhexanoyl]-(phenylmethyl)amino]methyl]phenyl] methanesulfonate Openeye Name: [4-[[benzyl-[(2S)-2-ethylhexanoyl]amino]methyl]phenyl] methanesulfonate CAS Name: methanesulfonic acid [4-[[[(2S)-2-ethyl-1-oxohexyl]-(phenylmethyl)amino]methyl]phenyl] ester IUPAC Name: [4-[[benzyl-[(2S)-2-ethylhexanoyl]amino]methyl]phenyl] methanesulfonate Traditional Name: methanesulfonic acid [4-[[benzyl-[(2S)-2-ethylhexanoyl]amino]methyl]phenyl] ester Formula: C23H31NO4S MolecularWeight: 417.56154

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(CC)C(=O)N(CC1=CC=CC=C1)CC2=CC=C(C=C2)OS(=O)(=O)C

Isomeric SMILES

CCCC[C@H](CC)C(=O)N(CC1=CC=CC=C1)CC2=CC=C(C=C2)OS(=O)(=O)C

InChI

InChI=1S/C23H31NO4S/c1-4-6-12-21(5-2)23(25)24(17-19-10-8-7-9-11-19)18-20-13-15-22(16-14-20)28-29(3,26)27/h7-11,13-16,21H,4-6,12,17-18H2,1-3H3/t21-/m0/s1