Common name
(1Z)-N-[(2S)-2-methyl-1-oxobutan-2-yl]methanimidic acid
IUPAC name
(1Z)-N-[(2S)-2-methyl-1-oxobutan-2-yl]methanimidic acid
SMILES
CC[C@](C)(NC=O)C=O
Common name
(1Z)-N-[(2S)-2-methyl-1-oxobutan-2-yl]methanimidic acid
IUPAC name
(1Z)-N-[(2S)-2-methyl-1-oxobutan-2-yl]methanimidic acid
SMILES
CC[C@](C)(NC=O)C=O
INCHI
InChI=1S/C6H11NO2/c1-3-6(2,4-8)7-5-9/h4-5H,3H2,1-2H3,(H,7,9)/t6-/m0/s1
FORMULA
C6H11NO2
Common name
(1Z)-N-[(2S)-2-methyl-1-oxobutan-2-yl]methanimidic acid
IUPAC name
(1Z)-N-[(2S)-2-methyl-1-oxobutan-2-yl]methanimidic acid
Molecular weight
129.157
clogP
0.872
clogS
-0.536
Frequency
0.0003
HBond Acceptor
3
HBond Donor
1
Total PolarSurface Area
49.66
Number of Rings
0
Rotatable Bond
3
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ps0_ligand_2_102.mol2 | 4ps0 | 0.863636 | -5.42 | C(/N=C\O)C(=O)C | 7 |
| 3avz_ligand_2_102.mol2 | 3avz | 0.772727 | -5.48 | [C@H](C=O)(/N=C\O)C | 7 |
| 4q2k_ligand_2_3.mol2 | 4q2k | 0.772727 | -5.39 | C(=N\[C@H](C=O)C)\O | 7 |
| 3hd3_ligand_4_260.mol2 | 3hd3 | 0.681818 | -5.64 | C[C@H](CC)/N=C\O | 7 |
| 3hd3_ligand_4_204.mol2 | 3hd3 | 0.681818 | -5.59 | CC[C@H](C)/N=C\O | 7 |
| 3avz_ligand_1_12.mol2 | 3avz | 0.681818 | -5.03 | C(C=O)/N=C\O | 6 |
| 4q2k_ligand_1_1.mol2 | 4q2k | 0.681818 | -4.98 | C(=N\CC=O)\O | 6 |
| 4gm8_ligand_3_196.mol2 | 4gm8 | 0.652174 | -5.86 | C(C)C(CC)/N=C\O | 8 |
| 3hd3_ligand_5_336.mol2 | 3hd3 | 0.652174 | -5.73 | CCC(CC)/N=C\O | 8 |
| 5er1_ligand_3_207.mol2 | 5er1 | 0.64 | -6.01 | [C@H]([NH]=C)(C(C)C)C(=O)N | 9 |
692 ,
70
