2-[(5-chloranyl-3-methyl-8-oxidanyl-1-oxidanylidene-3,4-dihydroisochromen-7-yl)carbonylamino]-4-methylsulfanyl-butanoic acid

Systemtic Name: 2-[(5-chloranyl-3-methyl-8-oxidanyl-1-oxidanylidene-3,4-dihydroisochromen-7-yl)carbonylamino]-4-methylsulfanyl-butanoic acid Openeye Name: 2-[(5-chloro-8-hydroxy-3-methyl-1-oxo-isochromane-7-carbonyl)amino]-4-methylsulfanyl-butanoic acid CAS Name: 2-[[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl)-oxomethyl]amino]-4-(methylthio)butanoic acid IUPAC Name: 2-[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl)amino]-4-methylsulfanylbutanoic acid Traditional Name: 2-[(5-chloro-8-hydroxy-1-keto-3-methyl-isochroman-7-carbonyl)amino]-4-(methylthio)butyric acid Formula: C16H18ClNO6S MolecularWeight: 387.83522

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)NC(CCSC)C(=O)O)Cl

Isomeric SMILES

CC1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)NC(CCSC)C(=O)O)Cl

InChI

InChI=1S/C16H18ClNO6S/c1-7-5-8-10(17)6-9(13(19)12(8)16(23)24-7)14(20)18-11(15(21)22)3-4-25-2/h6-7,11,19H,3-5H2,1-2H3,(H,18,20)(H,21,22)