Common name
(2S)-2-formamido-N,3,3-trimethyl-butanamide
IUPAC name
(2S)-2-formamido-N,3,3-trimethyl-butanamide
SMILES
O=C(NC)C(NC=O)C(C)(C)C
Common name
(2S)-2-formamido-N,3,3-trimethyl-butanamide
IUPAC name
(2S)-2-formamido-N,3,3-trimethyl-butanamide
SMILES
O=C(NC)C(NC=O)C(C)(C)C
INCHI
InChI=1S/C8H16N2O2/c1-8(2,3)6(10-5-11)7(12)9-4/h5-6H,1-4H3,(H,9,12)(H,10,11)/t6-/m1/s1
FORMULA
C8H16N2O2
Common name
(2S)-2-formamido-N,3,3-trimethyl-butanamide
IUPAC name
(2S)-2-formamido-N,3,3-trimethyl-butanamide
Molecular weight
172.225
clogP
0.193
clogS
-1.522
Frequency
0.0003
HBond Acceptor
2
HBond Donor
2
Total PolarSurface Area
58.2
Number of Rings
0
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00648 | Marimastat |
|
Enzyme Inhibitors; | For the treatment of various cancers. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2g94_ligand_4_3055.mol2 | 2g94 | 1 | -6.75 | [C@H](C(C)C)(C(=O)NC)NC=O | 11 |
| 2f3e_ligand_4_480.mol2 | 2f3e | 1 | -6.74 | C(=O)N[C@@H](C(C)C)C(=O)NC | 11 |
| 2xye_ligand_3_196.mol2 | 2xye | 1 | -6.72 | C(=O)(NC)[C@@H](NC=O)C(C)(C)C | 12 |
| 3ixj_ligand_4_3871.mol2 | 3ixj | 1 | -6.66 | CNC(=O)[C@@H](NC=O)C(C)C | 11 |
| 3ixk_ligand_4_3871.mol2 | 3ixk | 1 | -6.63 | CNC(=O)[C@H](C(C)C)NC=O | 11 |
| 1ec1_ligand_3_965.mol2 | 1ec1 | 1 | -6.62 | C(=O)N[C@@H](C(C)C)C(=O)NC | 11 |
| 1ec1_ligand_3_885.mol2 | 1ec1 | 1 | -6.61 | C(C)(C)[C@@H](C(=O)NC)NC=O | 11 |
183 ,
19
