Common name
[(2R)-3-methylbutan-2-yl]carbamic acid
IUPAC name
[(2R)-3-methylbutan-2-yl]carbamic acid
SMILES
[C@H](NC(=O)O)(C(C)C)C
Common name
[(2R)-3-methylbutan-2-yl]carbamic acid
IUPAC name
[(2R)-3-methylbutan-2-yl]carbamic acid
SMILES
[C@H](NC(=O)O)(C(C)C)C
INCHI
InChI=1S/C6H13NO2/c1-4(2)5(3)7-6(8)9/h4-5,7H,1-3H3,(H,8,9)/t5-/m1/s1
FORMULA
C6H13NO2
Common name
[(2R)-3-methylbutan-2-yl]carbamic acid
IUPAC name
[(2R)-3-methylbutan-2-yl]carbamic acid
Molecular weight
131.173
clogP
-0.084
clogS
-0.528
Frequency
0.0003
HBond Acceptor
2
HBond Donor
2
Total PolarSurface Area
49.33
Number of Rings
0
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD03040 | tolprocarb |
|
Fungicide | Fungicide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2pj1_ligand_2_15.mol2 | 2pj1 | 0.95 | -6.18 | C(NC(=O)O)C(C)C | 8 |
| 2pj0_ligand_2_15.mol2 | 2pj0 | 0.95 | -6.13 | OC(=O)NCC(C)C | 8 |
| 2pj2_ligand_2_30.mol2 | 2pj2 | 0.95 | -6.13 | C(C)(C)CNC(=O)O | 8 |
| 9hvp_ligand_2_34.mol2 | 9hvp | 0.95 | -6.11 | C(C)(C)CNC(=O)O | 8 |
| 1hps_ligand_2_90.mol2 | 1hps | 0.95 | -6.09 | N(C(=O)O)CC(C)C | 8 |
| 1hos_ligand_2_34.mol2 | 1hos | 0.95 | -6.08 | C(=O)(NCC(C)C)O | 8 |
| 4u7q_ligand_2_135.mol2 | 4u7q | 0.95 | -6.05 | C(C)(C)CNC(=O)O | 8 |
| 9hvp_ligand_2_144.mol2 | 9hvp | 0.95 | -6.01 | C(NC(=O)O)C(C)C | 8 |
| 1hos_ligand_2_147.mol2 | 1hos | 0.95 | -5.99 | C(NC(=O)O)C(C)C | 8 |
| 1inc_ligand_2_7.mol2 | 1inc | 0.95 | -5.84 | N(C(=O)O)CC(C)C | 8 |
117 ,
12
