Chemical : (2S)-4-tert-Butoxy-2-[{[(9H-fluoren-9-yl)methoxy]carbonyl}(~15~N)amino]-4-oxobutanoic acid (non-preferred name)
Casrn : 1217457-38-9 |
MolName : (2S)-4-tert-Butoxy-2-[{[(9H-fluoren-9-yl)methoxy]carbonyl}(~15~N)amino]-4-oxobutanoic acid (non-preferred name) |
MolecularFormula : C23H25NO6 |
Smiles : CC(C)(C)OC(C[C@@H](C(O)=O)[15NH]C(OCC1c(cccc2)c2-c2c1cccc2)=O)=O |
InChI : InChI=1S/C23H25NO6/c1-23(2,3)30-20(25)12-19(21(26)27)24-22(28)29-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,24,28)(H,26,27)/t19-/m0/s1/i24+1 |
InChIK : FODJWPHPWBKDON-FVCGIFTNSA-N |
CanonicalSyTyLFy : 984f195814e0e6d6 |
TotalMolweight : 412.446 |
Molweight : 412.446 |
MonoisotopicMass : 412.165224 |
CLogP : 2.8564 |
CLogS : -5.163 |
H Acceptors : 7 |
H Donors : 2 |
TotalSurfaceArea : 310.29 |
Relative PSA : 0.26968 |
PolarSurfaceArea : 101.93 |
Druglikeness : -61.138 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.55733 |
Molecular Complexity : 0.80649 |
Fragments : 1 |
Non HAtoms : 30 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 1 |
Rotatable Bond : 9 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 11 |
Symmetricatoms : 8 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
2 Click to Load Molecule - (2S)-4-tert-Butoxy-2-[{[(9H-fluoren-9-yl)methoxy]carbonyl}(~15~N)amino]-4-oxobutanoic acid (non-preferred name)
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