2-[(2S)-2-methyl-4-[(R)-(3-methylsulfanylphenyl)-phenyl-methyl]piperazin-1-yl]ethanoic acid

Systemtic Name: 2-[(2S)-2-methyl-4-[(R)-(3-methylsulfanylphenyl)-phenyl-methyl]piperazin-1-yl]ethanoic acid Openeye Name: 2-[(2S)-2-methyl-4-[(R)-(3-methylsulfanylphenyl)-phenyl-methyl]piperazin-1-yl]acetic acid CAS Name: 2-[(2S)-2-methyl-4-[(R)-[3-(methylthio)phenyl]-phenylmethyl]-1-piperazinyl]acetic acid IUPAC Name: 2-[(2S)-2-methyl-4-[(R)-(3-methylsulfanylphenyl)-phenylmethyl]piperazin-1-yl]acetic acid Traditional Name: 2-[(2S)-2-methyl-4-[(R)-[3-(methylthio)phenyl]-phenyl-methyl]piperazino]acetic acid Formula: C21H26N2O2S MolecularWeight: 370.50834

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Descriptors Computed from Structure

Canonical SMILES:

CC1CN(CCN1CC(=O)O)C(C2=CC=CC=C2)C3=CC(=CC=C3)SC

Isomeric SMILES

C[C@H]1CN(CCN1CC(=O)O)[C@H](C2=CC=CC=C2)C3=CC(=CC=C3)SC

InChI

InChI=1S/C21H26N2O2S/c1-16-14-23(12-11-22(16)15-20(24)25)21(17-7-4-3-5-8-17)18-9-6-10-19(13-18)26-2/h3-10,13,16,21H,11-12,14-15H2,1-2H3,(H,24,25)/t16-,21+/m0/s1