General Information of the Compound
| Compound ID |
CP0573160
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
3-[(4-benzylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C22H27NO4S
|
||||||||||||||||||
| Molecular Weight |
401.528
|
||||||||||||||||||
| Canonical SMILES |
CC(C)(C)OC(=O)NC(CSCc1ccc(Cc2ccccc2)cc1)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C22H27NO4S/c1-22(2,3)27-21(26)23-19(20(24)25)15-28-14-18-11-9-17(10-12-18)13-16-7-5-4-6-8-16/h4-12,19H,13-15H2,1-3H3,(H,23,26)(H,24,25)
Show/Hide
|
||||||||||||||||||
| InChIKey |
WPXYXULJPWEGDM-UHFFFAOYSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00910, Peroxisome proliferator-activated receptor alpha
Protein ID: PT00915, Peroxisome proliferator-activated receptor gamma