[(2S)-3-[(2-acetamido-6-bromanyl-3-ethoxycarbonyl-1-benzothiophen-7-yl)oxy]-2-oxidanyl-propyl]-tert-butyl-azanium

Systemtic Name: [(2S)-3-[(2-acetamido-6-bromanyl-3-ethoxycarbonyl-1-benzothiophen-7-yl)oxy]-2-oxidanyl-propyl]-tert-butyl-azanium Openeye Name: [(2S)-3-(2-acetamido-6-bromo-3-ethoxycarbonyl-benzothiophen-7-yl)oxy-2-hydroxy-propyl]-tert-butyl-ammonium CAS Name: [(2S)-3-[(2-acetamido-6-bromo-3-ethoxycarbonyl-1-benzothiophen-7-yl)oxy]-2-hydroxypropyl]-tert-butylammonium IUPAC Name: [(2S)-3-[(2-acetamido-6-bromo-3-ethoxycarbonyl-1-benzothiophen-7-yl)oxy]-2-hydroxypropyl]-tert-butylazanium Traditional Name: [(2S)-3-(2-acetamido-6-bromo-3-carbethoxy-benzothiophen-7-yl)oxy-2-hydroxy-propyl]-tert-butyl-ammonium Formula: C20H28BrN2O5S+ MolecularWeight: 488.41572

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(SC2=C1C=CC(=C2OCC(C[NH2+]C(C)(C)C)O)Br)NC(=O)C

Isomeric SMILES

CCOC(=O)C1=C(SC2=C1C=CC(=C2OC[C@H](C[NH2+]C(C)(C)C)O)Br)NC(=O)C

InChI

InChI=1S/C20H27BrN2O5S/c1-6-27-19(26)15-13-7-8-14(21)16(17(13)29-18(15)23-11(2)24)28-10-12(25)9-22-20(3,4)5/h7-8,12,22,25H,6,9-10H2,1-5H3,(H,23,24)/p+1/t12-/m0/s1