General Information of the Compound
| Compound ID |
CP0428954
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| Compound Name |
(S)-3-(2-Carboxy-2-(3-(1-carboxy-3-methylbutyl)ureido)ethyl)benzoic acid
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| Structure |
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| Formula |
C17H22N2O7
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| Molecular Weight |
366.37
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)N[C@@H](Cc1cccc(c1)C(O)=O)C(O)=O)C(O)=O
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| InChI |
InChI=1S/C17H22N2O7/c1-9(2)6-12(15(22)23)18-17(26)19-13(16(24)25)8-10-4-3-5-11(7-10)14(20)21/h3-5,7,9,12-13H,6,8H2,1-2H3,(H,20,21)(H,22,23)(H,24,25)(H2,18,19,26)/t12-,13-/m0/s1
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| InChIKey |
AXXXGJSVTZFQJR-STQMWFEESA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound