(2S)-2-[[4-[(2-methyl-4-oxidanylidene-1H-quinazolin-6-yl)methylsulfanyl]phenyl]carbonylamino]pentanedioic acid

Systemtic Name: (2S)-2-[[4-[(2-methyl-4-oxidanylidene-1H-quinazolin-6-yl)methylsulfanyl]phenyl]carbonylamino]pentanedioic acid Openeye Name: (2S)-2-[[4-[(2-methyl-4-oxo-1H-quinazolin-6-yl)methylsulfanyl]benzoyl]amino]pentanedioic acid CAS Name: (2S)-2-[[[4-[(2-methyl-4-oxo-1H-quinazolin-6-yl)methylthio]phenyl]-oxomethyl]amino]pentanedioic acid IUPAC Name: (2S)-2-[[4-[(2-methyl-4-oxo-1H-quinazolin-6-yl)methylsulfanyl]benzoyl]amino]pentanedioic acid Traditional Name: (2S)-2-[[4-[(4-keto-2-methyl-1H-quinazolin-6-yl)methylthio]benzoyl]amino]glutaric acid Formula: C22H21N3O6S MolecularWeight: 455.48364

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=O)C2=C(N1)C=CC(=C2)CSC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O

Isomeric SMILES

CC1=NC(=O)C2=C(N1)C=CC(=C2)CSC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O

InChI

InChI=1S/C22H21N3O6S/c1-12-23-17-7-2-13(10-16(17)21(29)24-12)11-32-15-5-3-14(4-6-15)20(28)25-18(22(30)31)8-9-19(26)27/h2-7,10,18H,8-9,11H2,1H3,(H,25,28)(H,26,27)(H,30,31)(H,23,24,29)/t18-/m0/s1