Common name
(2R)-2-methylbutanoic acid
IUPAC name
(2R)-2-methylbutanoic acid
SMILES
C(C(=O)O)(CC)C
Common name
(2R)-2-methylbutanoic acid
IUPAC name
(2R)-2-methylbutanoic acid
SMILES
C(C(=O)O)(CC)C
INCHI
InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m1/s1
FORMULA
C5H10O2
Common name
(2R)-2-methylbutanoic acid
IUPAC name
(2R)-2-methylbutanoic acid
Molecular weight
102.132
clogP
0.352
clogS
-0.406
Frequency
0.0010
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
37.3
Number of Rings
0
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00452 | Cinalukast |
|
Anti-Arrhythmia Agents; | For Protection against second- phase inflamation in exercise-induced bronchoconstriction and Asthma. |
| FDBD01589 | Iopanoic acid |
|
Contrast Media; X-Ray Contrast Media, Iodinated; Watersoluble, Hepatotropic X-Ray Contrast Media; | |
| FDBD01814 | Tyropanoic acid |
|
Contrast Media; X-Ray Contrast Media, Iodinated; Watersoluble, Hepatotropic X-Ray Contrast Media; | For use in cholecystography (X-ray diagnosis of gallstones). |
3 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2c1q_ligand_2_0.mol2 | 2c1q | 1 | -6.47 | CCCC(=O)O | 6 |
| 4igr_ligand_3_6.mol2 | 4igr | 1 | -6.41 | C[C@@H](CC)C(=O)O | 7 |
| 2avi_ligand_2_0.mol2 | 2avi | 1 | -6.40 | C(=O)(O)CCC | 6 |
| 4nwd_ligand_3_6.mol2 | 4nwd | 1 | -6.39 | C([C@@H](C(=O)O)C)C | 7 |
| 2i4j_ligand_1_0.mol2 | 2i4j | 1 | -6.37 | [C@H](C(=O)O)(C)CC | 7 |
| 1d6s_ligand_2_7.mol2 | 1d6s | 1 | -6.35 | C(C)CC(=O)O | 6 |
| 2i4z_ligand_1_0.mol2 | 2i4z | 1 | -6.34 | [C@@H](C(=O)O)(C)CC | 7 |
| 4igt_ligand_3_6.mol2 | 4igt | 1 | -6.34 | C[C@@H](CC)C(=O)O | 7 |
433 ,
44
