[3-[[[(2S)-2-ethylhexanoyl]-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate

Systemtic Name: [3-[[[(2S)-2-ethylhexanoyl]-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate Openeye Name: [3-[[[(2S)-2-ethylhexanoyl]-(2-furylmethyl)amino]methyl]phenyl] methanesulfonate CAS Name: methanesulfonic acid [3-[[[(2S)-2-ethyl-1-oxohexyl]-(2-furanylmethyl)amino]methyl]phenyl] ester IUPAC Name: [3-[[[(2S)-2-ethylhexanoyl]-(furan-2-ylmethyl)amino]methyl]phenyl] methanesulfonate Traditional Name: methanesulfonic acid [3-[[[(2S)-2-ethylhexanoyl]-(2-furfuryl)amino]methyl]phenyl] ester Formula: C21H29NO5S MolecularWeight: 407.52366

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(CC)C(=O)N(CC1=CC(=CC=C1)OS(=O)(=O)C)CC2=CC=CO2

Isomeric SMILES

CCCC[C@H](CC)C(=O)N(CC1=CC(=CC=C1)OS(=O)(=O)C)CC2=CC=CO2

InChI

InChI=1S/C21H29NO5S/c1-4-6-10-18(5-2)21(23)22(16-20-12-8-13-26-20)15-17-9-7-11-19(14-17)27-28(3,24)25/h7-9,11-14,18H,4-6,10,15-16H2,1-3H3/t18-/m0/s1