(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-ium-1-yl]-2-phenyl-ethanoate

Systemtic Name: (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-ium-1-yl]-2-phenyl-ethanoate Openeye Name: (2S)-2-(4-tert-butoxycarbonyl-1,4-diazepan-1-ium-1-yl)-2-phenyl-acetate CAS Name: (2S)-2-[4-[(2-methylpropan-2-yl)oxy-oxomethyl]-1,4-diazepan-1-ium-1-yl]-2-phenylacetate IUPAC Name: (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-ium-1-yl]-2-phenylacetate Traditional Name: (2S)-2-(4-tert-butoxycarbonyl-1,4-diazepan-1-ium-1-yl)-2-phenyl-acetate Formula: C18H26N2O4 MolecularWeight: 334.41004

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCC[NH+](CC1)C(C2=CC=CC=C2)C(=O)[O-]

Isomeric SMILES

CC(C)(C)OC(=O)N1CCC[NH+](CC1)[C@@H](C2=CC=CC=C2)C(=O)[O-]

InChI

InChI=1S/C18H26N2O4/c1-18(2,3)24-17(23)20-11-7-10-19(12-13-20)15(16(21)22)14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13H2,1-3H3,(H,21,22)/t15-/m0/s1