(2S)-2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]-4-methylsulfanyl-butanoate

Systemtic Name: (2S)-2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]-4-methylsulfanyl-butanoate Openeye Name: (2S)-2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]-4-methylsulfanyl-butanoate CAS Name: (2S)-2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-oxomethyl]amino]-4-(methylthio)butanoate IUPAC Name: (2S)-2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoate Traditional Name: (2S)-2-(homoveratrylcarbamoylamino)-4-(methylthio)butyrate Formula: C16H23N2O5S- MolecularWeight: 355.42922

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CCNC(=O)NC(CCSC)C(=O)[O-])OC

Isomeric SMILES

COC1=C(C=C(C=C1)CCNC(=O)N[C@@H](CCSC)C(=O)[O-])OC

InChI

InChI=1S/C16H24N2O5S/c1-22-13-5-4-11(10-14(13)23-2)6-8-17-16(21)18-12(15(19)20)7-9-24-3/h4-5,10,12H,6-9H2,1-3H3,(H,19,20)(H2,17,18,21)/p-1/t12-/m0/s1