ethyl (2S,3S)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-3-oxidanyl-3-phenyl-propanoate

Systemtic Name: ethyl (2S,3S)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-3-oxidanyl-3-phenyl-propanoate Openeye Name: ethyl (2S,3S)-3-hydroxy-3-phenyl-2-[4-(p-tolylsulfonyl)piperazin-1-ium-1-yl]propanoate CAS Name: (2S,3S)-3-hydroxy-2-[4-(4-methylphenyl)sulfonyl-1-piperazin-1-iumyl]-3-phenylpropanoic acid ethyl ester IUPAC Name: ethyl (2S,3S)-3-hydroxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-3-phenylpropanoate Traditional Name: (2S,3S)-3-hydroxy-3-phenyl-2-(4-tosylpiperazin-1-ium-1-yl)propionic acid ethyl ester Formula: C22H29N2O5S+ MolecularWeight: 433.54106

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(C(C1=CC=CC=C1)O)[NH+]2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C

Isomeric SMILES

CCOC(=O)[C@H]([C@H](C1=CC=CC=C1)O)[NH+]2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C

InChI

InChI=1S/C22H28N2O5S/c1-3-29-22(26)20(21(25)18-7-5-4-6-8-18)23-13-15-24(16-14-23)30(27,28)19-11-9-17(2)10-12-19/h4-12,20-21,25H,3,13-16H2,1-2H3/p+1/t20-,21-/m0/s1