2-[2-(8-methyl-7-oxidanyl-2-oxidanylidene-chromen-4-yl)ethanoylamino]-3-(phenylmethylsulfanyl)propanoic acid

Systemtic Name: 2-[2-(8-methyl-7-oxidanyl-2-oxidanylidene-chromen-4-yl)ethanoylamino]-3-(phenylmethylsulfanyl)propanoic acid Openeye Name: 3-benzylsulfanyl-2-[[2-(7-hydroxy-8-methyl-2-oxo-chromen-4-yl)acetyl]amino]propanoic acid CAS Name: 2-[[2-(7-hydroxy-8-methyl-2-oxo-1-benzopyran-4-yl)-1-oxoethyl]amino]-3-(phenylmethylthio)propanoic acid IUPAC Name: 3-benzylsulfanyl-2-[[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetyl]amino]propanoic acid Traditional Name: 3-(benzylthio)-2-[[2-(7-hydroxy-2-keto-8-methyl-chromen-4-yl)acetyl]amino]propionic acid Formula: C22H21NO6S MolecularWeight: 427.47024

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC2=C1OC(=O)C=C2CC(=O)NC(CSCC3=CC=CC=C3)C(=O)O)O

Isomeric SMILES

CC1=C(C=CC2=C1OC(=O)C=C2CC(=O)NC(CSCC3=CC=CC=C3)C(=O)O)O

InChI

InChI=1S/C22H21NO6S/c1-13-18(24)8-7-16-15(10-20(26)29-21(13)16)9-19(25)23-17(22(27)28)12-30-11-14-5-3-2-4-6-14/h2-8,10,17,24H,9,11-12H2,1H3,(H,23,25)(H,27,28)