98854-91-2 Purity
97+%
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Specification
The molecular formula is C22H24N2O8.
The molecular weight is 444.4 g/mol.
The IUPAC name is (4S)-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid.
The InChI is InChI=1S/C22H24N2O8/c25-16-8-6-14(7-9-16)12-18(21(29)30)23-20(28)17(10-11-19(26)27)24-22(31)32-13-15-4-2-1-3-5-15/h1-9,17-18,25H,10-13H2,(H,23,28)(H,24,31)(H,26,27)(H,29,30)/t17-,18-/m0/s1.
The InChIKey is XLUMOZQZGPJGTL-ROUUACIJSA-N.
The canonical SMILES is C1=CC=C(C=C1)COC(=O)NC(CCC(=O)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O.
The CAS number is 988-75-0.
The European Community (EC) number is 213-582-8.
The XLogP3 value is 1.