[(2S)-1-[2-[2-(3-methoxy-4-oxidanyl-phenyl)ethanoylamino]ethoxy]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]azanium

Systemtic Name: [(2S)-1-[2-[2-(3-methoxy-4-oxidanyl-phenyl)ethanoylamino]ethoxy]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]azanium Openeye Name: [(1S)-1-[2-[[2-(4-hydroxy-3-methoxy-phenyl)acetyl]amino]ethoxycarbonyl]-3-methylsulfanyl-propyl]ammonium CAS Name: [(2S)-1-[2-[[2-(4-hydroxy-3-methoxyphenyl)-1-oxoethyl]amino]ethoxy]-4-(methylthio)-1-oxobutan-2-yl]ammonium IUPAC Name: [(2S)-1-[2-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]amino]ethoxy]-4-methylsulfanyl-1-oxobutan-2-yl]azanium Traditional Name: [(1S)-1-[2-(homovanilloylamino)ethoxycarbonyl]-3-(methylthio)propyl]ammonium Formula: C16H25N2O5S+ MolecularWeight: 357.4451

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)CC(=O)NCCOC(=O)C(CCSC)[NH3+])O

Isomeric SMILES

COC1=C(C=CC(=C1)CC(=O)NCCOC(=O)[C@H](CCSC)[NH3+])O

InChI

InChI=1S/C16H24N2O5S/c1-22-14-9-11(3-4-13(14)19)10-15(20)18-6-7-23-16(21)12(17)5-8-24-2/h3-4,9,12,19H,5-8,10,17H2,1-2H3,(H,18,20)/p+1/t12-/m0/s1