(2S,5S)-4-(3-diethoxyphosphorylpropyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-propan-2-yl-piperazin-4-ium-2-carboxylate

Systemtic Name: (2S,5S)-4-(3-diethoxyphosphorylpropyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-propan-2-yl-piperazin-4-ium-2-carboxylate Openeye Name: (2S,5S)-1-tert-butoxycarbonyl-4-(3-diethoxyphosphorylpropyl)-5-isopropyl-4-methyl-piperazin-4-ium-2-carboxylate CAS Name: (2S,5S)-4-(3-diethoxyphosphorylpropyl)-4-methyl-1-[(2-methylpropan-2-yl)oxy-oxomethyl]-5-propan-2-yl-2-piperazin-4-iumcarboxylate IUPAC Name: (2S,5S)-4-(3-diethoxyphosphorylpropyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-propan-2-ylpiperazin-4-ium-2-carboxylate Traditional Name: (2S,5S)-1-tert-butoxycarbonyl-4-(3-diethoxyphosphorylpropyl)-5-isopropyl-4-methyl-piperazin-4-ium-2-carboxylate Formula: C21H41N2O7P MolecularWeight: 464.533201

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Descriptors Computed from Structure

Canonical SMILES:

CCOP(=O)(CCC[N+]1(CC(N(CC1C(C)C)C(=O)OC(C)(C)C)C(=O)[O-])C)OCC

Isomeric SMILES

CCOP(=O)(CCC[N+]1(C[C@H](N(C[C@@H]1C(C)C)C(=O)OC(C)(C)C)C(=O)[O-])C)OCC

InChI

InChI=1S/C21H41N2O7P/c1-9-28-31(27,29-10-2)13-11-12-23(8)15-17(19(24)25)22(14-18(23)16(3)4)20(26)30-21(5,6)7/h16-18H,9-15H2,1-8H3/t17-,18+,23?/m0/s1