3-[4-[2-(4-tert-butylphenyl)sulfanylphenyl]-3-methyl-piperazin-1-yl]propanoic acid

Systemtic Name: 3-[4-[2-(4-tert-butylphenyl)sulfanylphenyl]-3-methyl-piperazin-1-yl]propanoic acid Openeye Name: 3-[4-[2-(4-tert-butylphenyl)sulfanylphenyl]-3-methyl-piperazin-1-yl]propanoic acid CAS Name: 3-[4-[2-[(4-tert-butylphenyl)thio]phenyl]-3-methyl-1-piperazinyl]propanoic acid IUPAC Name: 3-[4-[2-(4-tert-butylphenyl)sulfanylphenyl]-3-methylpiperazin-1-yl]propanoic acid Traditional Name: 3-[4-[2-[(4-tert-butylphenyl)thio]phenyl]-3-methyl-piperazino]propionic acid Formula: C24H32N2O2S MolecularWeight: 412.58808

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Descriptors Computed from Structure

Canonical SMILES:

CC1CN(CCN1C2=CC=CC=C2SC3=CC=C(C=C3)C(C)(C)C)CCC(=O)O

Isomeric SMILES

CC1CN(CCN1C2=CC=CC=C2SC3=CC=C(C=C3)C(C)(C)C)CCC(=O)O

InChI

InChI=1S/C24H32N2O2S/c1-18-17-25(14-13-23(27)28)15-16-26(18)21-7-5-6-8-22(21)29-20-11-9-19(10-12-20)24(2,3)4/h5-12,18H,13-17H2,1-4H3,(H,27,28)