Chemical : (2,5-dioxopyrrolidin-1-yl) 3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
Casrn : 85097-54-7 |
MolName : (2,5-dioxopyrrolidin-1-yl) 3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate |
MolecularFormula : C19H24N2O6S |
Smiles : CC(C)(C)OC(NC(CSCc1ccccc1)C(ON(C(CC1)=O)C1=O)=O)=O |
InChI : InChI=1S/C19H24N2O6S/c1-19(2,3)26-18(25)20-14(12-28-11-13-7-5-4-6-8-13)17(24)27-21-15(22)9-10-16(21)23/h4-8,14H,9-12H2,1-3H3,(H,20,25)/t14-/m0/s1 |
InChIK : TVSSLLYGMLXNIC-AWEZNQCLSA-N |
CanonicalSyTyLFy : c6dca7664794cc75 |
TotalMolweight : 408.474 |
Molweight : 408.474 |
MonoisotopicMass : 408.135508 |
CLogP : 1.2956 |
CLogS : -4.086 |
H Acceptors : 8 |
H Donors : 1 |
TotalSurfaceArea : 304.74 |
Relative PSA : 0.34344 |
PolarSurfaceArea : 127.31 |
Druglikeness : -72.548 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : N-acyloxy-amide |
Shape Index : 0.46429 |
Molecula Flexibility : 0.59448 |
Molecular Complexity : 0.69862 |
Fragments : 1 |
Non HAtoms : 28 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
StereoCenters : 1 |
Rotatable Bond : 10 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 12 |
Symmetricatoms : 7 |
Amides : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
2 Click to Load Molecule - (2,5-dioxopyrrolidin-1-yl) 3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
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