General Information of the Compound
| Compound ID |
CP0957067
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| Compound Name |
(2S)-2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-methylbutanoic acid
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| Structure |
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| Formula |
C17H22N2O4
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| Molecular Weight |
318.373
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| Canonical SMILES |
CC(C)[C@H](N[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O)C(=O)O
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| InChI |
InChI=1S/C17H22N2O4/c1-9(2)13(16(21)22)19-14-11-7-10(8-18)5-6-12(11)23-17(3,4)15(14)20/h5-7,9,13-15,19-20H,1-4H3,(H,21,22)/t13-,14+,15-/m0/s1
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| InChIKey |
QTJIHTVVWWIHKA-ZNMIVQPWSA-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