Common name
(2S)-2-acetamido-N,3,3-trimethyl-butanamide
IUPAC name
(2S)-2-acetamido-N,3,3-trimethyl-butanamide
SMILES
O=C(NC)C(NC(=O)C)C(C)(C)C
Common name
(2S)-2-acetamido-N,3,3-trimethyl-butanamide
IUPAC name
(2S)-2-acetamido-N,3,3-trimethyl-butanamide
SMILES
O=C(NC)C(NC(=O)C)C(C)(C)C
INCHI
InChI=1S/C9H18N2O2/c1-6(12)11-7(8(13)10-5)9(2,3)4/h7H,1-5H3,(H,10,13)(H,11,12)/t7-/m1/s1
FORMULA
C9H18N2O2
Common name
(2S)-2-acetamido-N,3,3-trimethyl-butanamide
IUPAC name
(2S)-2-acetamido-N,3,3-trimethyl-butanamide
Molecular weight
186.251
clogP
0.452
clogS
-1.916
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 |
|---|---|---|---|---|---|
| 3ixj_ligand_5_11622.mol2 | 3ixj | 1 | -6.96 | CNC(=O)[C@@H](NC(=O)C)C(C)C | 12 |
| 1ec1_ligand_4_3582.mol2 | 1ec1 | 1 | -6.90 | CC(=O)N[C@@H](C(C)C)C(=O)NC | 12 |
| 1ec1_ligand_4_3871.mol2 | 1ec1 | 1 | -6.90 | CC(=O)N[C@@H](C(C)C)C(=O)NC | 12 |
| 1ebz_ligand_4_1329.mol2 | 1ebz | 1 | -6.83 | C(C)(C)[C@@H](C(=O)NC)NC(=O)C | 12 |
| 1ec2_ligand_4_3871.mol2 | 1ec2 | 1 | -6.82 | [C@@H](NC(=O)C)(C(=O)NC)C(C)C | 12 |
| 5hvp_ligand_5_3620.mol2 | 5hvp | 1 | -6.82 | CC(=O)N[C@H](C(=O)NC)C(C)C | 12 |
| 1ec2_ligand_4_3582.mol2 | 1ec2 | 1 | -6.80 | [C@@H](NC(=O)C)(C(=O)NC)C(C)C | 12 |
| 2w12_ligand_4_0.mol2 | 2w12 | 1 | -6.80 | CC(=O)N[C@H](C(=O)NC)C(C)(C)C | 13 |
| 4j7i_ligand_6_11664.mol2 | 4j7i | 1 | -6.80 | C(=O)(N[C@H](C(=O)NC)CC)C | 11 |
126 ,
13
