methyl 2-[2-(1,3-benzoxazol-2-ylsulfanyl)butanoylamino]-3-(phenylmethylsulfanyl)propanoate

Systemtic Name: methyl 2-[2-(1,3-benzoxazol-2-ylsulfanyl)butanoylamino]-3-(phenylmethylsulfanyl)propanoate Openeye Name: methyl 2-[2-(1,3-benzoxazol-2-ylsulfanyl)butanoylamino]-3-benzylsulfanyl-propanoate CAS Name: 2-[[2-(1,3-benzoxazol-2-ylthio)-1-oxobutyl]amino]-3-(phenylmethylthio)propanoic acid methyl ester IUPAC Name: methyl 2-[2-(1,3-benzoxazol-2-ylsulfanyl)butanoylamino]-3-benzylsulfanylpropanoate Traditional Name: 2-[2-(1,3-benzoxazol-2-ylthio)butanoylamino]-3-(benzylthio)propionic acid methyl ester Formula: C22H24N2O4S2 MolecularWeight: 444.56696

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC(CSCC1=CC=CC=C1)C(=O)OC)SC2=NC3=CC=CC=C3O2

Isomeric SMILES

CCC(C(=O)NC(CSCC1=CC=CC=C1)C(=O)OC)SC2=NC3=CC=CC=C3O2

InChI

InChI=1S/C22H24N2O4S2/c1-3-19(30-22-24-16-11-7-8-12-18(16)28-22)20(25)23-17(21(26)27-2)14-29-13-15-9-5-4-6-10-15/h4-12,17,19H,3,13-14H2,1-2H3,(H,23,25)