methyl (2S)-2-[4-(4-oxidanylidene-1,2,3-benzotriazin-3-yl)butanoylamino]-3-phenyl-propanoate

Systemtic Name: methyl (2S)-2-[4-(4-oxidanylidene-1,2,3-benzotriazin-3-yl)butanoylamino]-3-phenyl-propanoate Openeye Name: methyl (2S)-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]-3-phenyl-propanoate CAS Name: (2S)-2-[[1-oxo-4-(4-oxo-1,2,3-benzotriazin-3-yl)butyl]amino]-3-phenylpropanoic acid methyl ester IUPAC Name: methyl (2S)-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]-3-phenylpropanoate Traditional Name: (2S)-2-[4-(4-keto-1,2,3-benzotriazin-3-yl)butanoylamino]-3-phenyl-propionic acid methyl ester Formula: C21H22N4O4 MolecularWeight: 394.42378

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CC1=CC=CC=C1)NC(=O)CCCN2C(=O)C3=CC=CC=C3N=N2

Isomeric SMILES

COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCCN2C(=O)C3=CC=CC=C3N=N2

InChI

InChI=1S/C21H22N4O4/c1-29-21(28)18(14-15-8-3-2-4-9-15)22-19(26)12-7-13-25-20(27)16-10-5-6-11-17(16)23-24-25/h2-6,8-11,18H,7,12-14H2,1H3,(H,22,26)/t18-/m0/s1