Chemical : (2S)-4-(Benzyloxy)-2-(2-bromoacetamido)-4-oxobutanoate
Casrn : 169939-59-7 |
MolName : (2S)-4-(Benzyloxy)-2-(2-bromoacetamido)-4-oxobutanoate |
MolecularFormula : C13H13NO5Br |
Smiles : [O-]C([C@H](CC(OCc1ccccc1)=O)NC(CBr)=O)=O |
InChI : InChI=1S/C13H14BrNO5/c14-7-11(16)15-10(13(18)19)6-12(17)20-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16)(H,18,19)/p-1/t10-/m0/s1 |
InChIK : PIZPTBGZYZHZHA-JTQLQIEISA-M |
CanonicalSyTyLFy : 5d5fd0b2d31b2c4d |
TotalMolweight : 343.152 |
Molweight : 343.152 |
MonoisotopicMass : 341.99771 |
CLogP : -1.5477 |
CLogS : -2.343 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 227.91 |
Relative PSA : 0.32846 |
PolarSurfaceArea : 95.53 |
Druglikeness : -5.3029 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : prim. alkyl-bromide/iodide |
Shape Index : 0.65 |
Molecula Flexibility : 0.64126 |
Molecular Complexity : 0.61292 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 1 |
Rotatable Bond : 8 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
Symmetricatoms : 2 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |