Chemical : (2S)-1-[(2S,3S)-3-Hexyl-4-oxooxetan-2-yl]tridecan-2-yl N-formyl-L-methioninate
Casrn : 1356354-38-5 |
MolName : (2S)-1-[(2S,3S)-3-Hexyl-4-oxooxetan-2-yl]tridecan-2-yl N-formyl-L-methioninate |
MolecularFormula : C28H51NO5S |
Smiles : CCCCCCCCCCC[C@@H](C[C@@H]([C@@H]1CCCCCC)OC1=O)OC([C@H](CCSC)NC=O)=O |
InChI : InChI=1S/C28H51NO5S/c1-4-6-8-10-11-12-13-14-15-17-23(33-28(32)25(29-22-30)19-20-35-3)21-26-24(27(31)34-26)18-16-9-7-5-2/h22-26H,4-21H2,1-3H3,(H,29,30)/t23-,24+,25-,26-/m0/s1 |
InChIK : TYJLRPRIZKCSFS-QYOOZWMWSA-N |
CanonicalSyTyLFy : d8370314dacb8a82 |
TotalMolweight : 513.781 |
Molweight : 513.781 |
MonoisotopicMass : 513.348794 |
CLogP : 7.0952 |
CLogS : -6.801 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 438.45 |
Relative PSA : 0.20087 |
PolarSurfaceArea : 107 |
Druglikeness : -15.892 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.6 |
Molecula Flexibility : 0.57419 |
Molecular Complexity : 0.74654 |
Fragments : 1 |
Non HAtoms : 35 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 4 |
Rotatable Bond : 24 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 28 |
Amides : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
2 Click to Load Molecule - (2S)-1-[(2S,3S)-3-Hexyl-4-oxooxetan-2-yl]tridecan-2-yl N-formyl-L-methioninate
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