(2R)-3-(2-diethylaminoethylcarbamothioylsulfanyl)-3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid

Systemtic Name: (2R)-3-(2-diethylaminoethylcarbamothioylsulfanyl)-3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid Openeye Name: (2R)-3-(2-diethylaminoethylcarbamothioylsulfanyl)-3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid CAS Name: (2R)-3-[[(2-diethylaminoethylamino)-sulfanylidenemethyl]thio]-3-methyl-2-[[(E)-1-oxo-3-phenylprop-2-enyl]amino]butanoic acid IUPAC Name: (2R)-3-(2-diethylaminoethylcarbamothioylsulfanyl)-3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid Traditional Name: (2R)-3-(2-diethylaminoethylthiocarbamoylthio)-3-methyl-2-[[(E)-3-phenylacryloyl]amino]butyric acid Formula: C21H31N3O3S2 MolecularWeight: 437.61914

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CCNC(=S)SC(C)(C)C(C(=O)O)NC(=O)C=CC1=CC=CC=C1

Isomeric SMILES

CCN(CC)CCNC(=S)SC(C)(C)[C@@H](C(=O)O)NC(=O)/C=C/C1=CC=CC=C1

InChI

InChI=1S/C21H31N3O3S2/c1-5-24(6-2)15-14-22-20(28)29-21(3,4)18(19(26)27)23-17(25)13-12-16-10-8-7-9-11-16/h7-13,18H,5-6,14-15H2,1-4H3,(H,22,28)(H,23,25)(H,26,27)/b13-12+/t18-/m1/s1