909711-99-5 Purity
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Specification
The molecular formula is C16H27N2O4P.
The IUPAC name is [(3S)-3-amino-4-(3-hexylanilino)-4-oxobutyl]phosphonic acid.
The molecular weight is 342.37 g/mol.
The InChI is InChI=1S/C16H27N2O4P/c1-2-3-4-5-7-13-8-6-9-14(12-13)18-16(19)15(17)10-11-23(20,21)22/h6,8-9,12,15H,2-5,7,10-11,17H2,1H3,(H,18,19)(H2,20,21,22)/t15-/m0/s1.
The InChIKey is FWJRVGZWNDOOFH-HNNXBMFYSA-N.
The canonical SMILES is CCCCCCC1=CC(=CC=C1)NC(=O)C(CCP(=O)(O)O)N.
The CAS number is 909725-63-9.
The ChEMBL ID is CHEMBL1221650.
Yes, the compound is canonicalized.