33696-00-3 Purity
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The molecular formula is C24H20BrNO4.
The molecular weight is 466.3 g/mol.
The IUPAC name is (2S)-3-(4-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
The synonyms are 198561-04-5, Fmoc-L-4-Bromophenylalanine, FMOC-PHE(4-BR)-OH, (S)-N-Fmoc-4-bromophenylalanine, Fmoc-4-bromo-L-phenylalanine.
The InChI is InChI=1S/C24H20BrNO4/c25-16-11-9-15(10-12-16)13-22(23(27)28)26-24(29)30-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,26,29)(H,27,28)/t22-/m0/s1.
The InChIKey is TVBAVBWXRDHONF-QFIPXVFZSA-N.
The canonical SMILES is C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(CC4=CC=C(C=C4)Br)C(=O)O.
The XLogP3-AA is 5.3.
Yes, (S)-N-Fmoc-4-bromophenylalanine is a canonicalized compound.