methyl (2S)-2-[3-(6-bromanyl-4-oxidanylidene-quinazolin-3-yl)propanoylamino]-3-phenyl-propanoate

Systemtic Name: methyl (2S)-2-[3-(6-bromanyl-4-oxidanylidene-quinazolin-3-yl)propanoylamino]-3-phenyl-propanoate Openeye Name: methyl (2S)-2-[3-(6-bromo-4-oxo-quinazolin-3-yl)propanoylamino]-3-phenyl-propanoate CAS Name: (2S)-2-[[3-(6-bromo-4-oxo-3-quinazolinyl)-1-oxopropyl]amino]-3-phenylpropanoic acid methyl ester IUPAC Name: methyl (2S)-2-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoylamino]-3-phenylpropanoate Traditional Name: (2S)-2-[3-(6-bromo-4-keto-quinazolin-3-yl)propanoylamino]-3-phenyl-propionic acid methyl ester Formula: C21H20BrN3O4 MolecularWeight: 458.3052

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CC1=CC=CC=C1)NC(=O)CCN2C=NC3=C(C2=O)C=C(C=C3)Br

Isomeric SMILES

COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCN2C=NC3=C(C2=O)C=C(C=C3)Br

InChI

InChI=1S/C21H20BrN3O4/c1-29-21(28)18(11-14-5-3-2-4-6-14)24-19(26)9-10-25-13-23-17-8-7-15(22)12-16(17)20(25)27/h2-8,12-13,18H,9-11H2,1H3,(H,24,26)/t18-/m0/s1