methyl (2S)-4-methylsulfanyl-2-[(4-oxidanylidene-3-phenyl-phthalazin-1-yl)carbonylamino]butanoate

Systemtic Name: methyl (2S)-4-methylsulfanyl-2-[(4-oxidanylidene-3-phenyl-phthalazin-1-yl)carbonylamino]butanoate Openeye Name: methyl (2S)-4-methylsulfanyl-2-[(4-oxo-3-phenyl-phthalazine-1-carbonyl)amino]butanoate CAS Name: (2S)-4-(methylthio)-2-[[oxo-(4-oxo-3-phenyl-1-phthalazinyl)methyl]amino]butanoic acid methyl ester IUPAC Name: methyl (2S)-4-methylsulfanyl-2-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]butanoate Traditional Name: (2S)-2-[(4-keto-3-phenyl-phthalazine-1-carbonyl)amino]-4-(methylthio)butyric acid methyl ester Formula: C21H21N3O4S MolecularWeight: 411.47414

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CCSC)NC(=O)C1=NN(C(=O)C2=CC=CC=C21)C3=CC=CC=C3

Isomeric SMILES

COC(=O)[C@H](CCSC)NC(=O)C1=NN(C(=O)C2=CC=CC=C21)C3=CC=CC=C3

InChI

InChI=1S/C21H21N3O4S/c1-28-21(27)17(12-13-29-2)22-19(25)18-15-10-6-7-11-16(15)20(26)24(23-18)14-8-4-3-5-9-14/h3-11,17H,12-13H2,1-2H3,(H,22,25)/t17-/m0/s1