(2R)-2-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-4-methylsulfanyl-butanoate

Systemtic Name: (2R)-2-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-4-methylsulfanyl-butanoate Openeye Name: (2R)-2-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-4-methylsulfanyl-butanoate CAS Name: (2R)-2-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)-1-oxoprop-2-enyl]amino]-4-(methylthio)butanoate IUPAC Name: (2R)-2-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoate Traditional Name: (2R)-2-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)acryloyl]amino]-4-(methylthio)butyrate Formula: C22H21N2O6S- MolecularWeight: 441.47694

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)[O-])NC(=O)C(=CC1=CC2=C(C=C1)OCO2)NC(=O)C3=CC=CC=C3

Isomeric SMILES

CSCC[C@H](C(=O)[O-])NC(=O)/C(=C\C1=CC2=C(C=C1)OCO2)/NC(=O)C3=CC=CC=C3

InChI

InChI=1S/C22H22N2O6S/c1-31-10-9-16(22(27)28)23-21(26)17(24-20(25)15-5-3-2-4-6-15)11-14-7-8-18-19(12-14)30-13-29-18/h2-8,11-12,16H,9-10,13H2,1H3,(H,23,26)(H,24,25)(H,27,28)/p-1/b17-11+/t16-/m1/s1