[2-[(4-bromanyl-2-fluoranyl-phenyl)amino]-2-oxidanylidene-ethyl] (2S)-3-methyl-2-(2-phenylethanoylamino)butanoate

Systemtic Name: [2-[(4-bromanyl-2-fluoranyl-phenyl)amino]-2-oxidanylidene-ethyl] (2S)-3-methyl-2-(2-phenylethanoylamino)butanoate Openeye Name: [2-(4-bromo-2-fluoro-anilino)-2-oxo-ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate CAS Name: (2S)-3-methyl-2-[(1-oxo-2-phenylethyl)amino]butanoic acid [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] ester IUPAC Name: [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate Traditional Name: (2S)-3-methyl-2-[(2-phenylacetyl)amino]butyric acid [2-(4-bromo-2-fluoro-anilino)-2-keto-ethyl] ester Formula: C21H22BrFN2O4 MolecularWeight: 465.312783

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)OCC(=O)NC1=C(C=C(C=C1)Br)F)NC(=O)CC2=CC=CC=C2

Isomeric SMILES

CC(C)[C@@H](C(=O)OCC(=O)NC1=C(C=C(C=C1)Br)F)NC(=O)CC2=CC=CC=C2

InChI

InChI=1S/C21H22BrFN2O4/c1-13(2)20(25-18(26)10-14-6-4-3-5-7-14)21(28)29-12-19(27)24-17-9-8-15(22)11-16(17)23/h3-9,11,13,20H,10,12H2,1-2H3,(H,24,27)(H,25,26)/t20-/m0/s1