3-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethyl)piperazin-1-yl]benzoic acid

Systemtic Name: 3-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethyl)piperazin-1-yl]benzoic acid Openeye Name: 3-[(3S)-3-benzyl-4-tert-butoxycarbonyl-piperazin-1-yl]benzoic acid CAS Name: 3-[(3S)-4-[(2-methylpropan-2-yl)oxy-oxomethyl]-3-(phenylmethyl)-1-piperazinyl]benzoic acid IUPAC Name: 3-[(3S)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid Traditional Name: 3-[(3S)-3-benzyl-4-tert-butoxycarbonyl-piperazino]benzoic acid Formula: C23H28N2O4 MolecularWeight: 396.47942

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCN(CC1CC2=CC=CC=C2)C3=CC=CC(=C3)C(=O)O

Isomeric SMILES

CC(C)(C)OC(=O)N1CCN(C[C@@H]1CC2=CC=CC=C2)C3=CC=CC(=C3)C(=O)O

InChI

InChI=1S/C23H28N2O4/c1-23(2,3)29-22(28)25-13-12-24(19-11-7-10-18(15-19)21(26)27)16-20(25)14-17-8-5-4-6-9-17/h4-11,15,20H,12-14,16H2,1-3H3,(H,26,27)/t20-/m0/s1