methyl (2S)-2-[2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]ethanoylamino]-3-phenyl-propanoate

Systemtic Name: methyl (2S)-2-[2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]ethanoylamino]-3-phenyl-propanoate Openeye Name: methyl (2S)-2-[[2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]-3-phenyl-propanoate CAS Name: (2S)-2-[[2-[4-(2-hydroxyphenyl)-1-piperazin-1-iumyl]-1-oxoethyl]amino]-3-phenylpropanoic acid methyl ester IUPAC Name: methyl (2S)-2-[[2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]-3-phenylpropanoate Traditional Name: (2S)-2-[[2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]-3-phenyl-propionic acid methyl ester Formula: C22H28N3O4+ MolecularWeight: 398.47542

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CC1=CC=CC=C1)NC(=O)C[NH+]2CCN(CC2)C3=CC=CC=C3O

Isomeric SMILES

COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C[NH+]2CCN(CC2)C3=CC=CC=C3O

InChI

InChI=1S/C22H27N3O4/c1-29-22(28)18(15-17-7-3-2-4-8-17)23-21(27)16-24-11-13-25(14-12-24)19-9-5-6-10-20(19)26/h2-10,18,26H,11-16H2,1H3,(H,23,27)/p+1/t18-/m0/s1