Chemical : (2S)-2-({[(9H-Fluoren-9-yl)methoxy]carbonyl}amino)-5-oxo-5-[(2-phenylpropan-2-yl)oxy]pentanoic acid (non-preferred name)
Casrn : 200616-39-3 |
MolName : (2S)-2-({[(9H-Fluoren-9-yl)methoxy]carbonyl}amino)-5-oxo-5-[(2-phenylpropan-2-yl)oxy]pentanoic acid (non-preferred name) |
MolecularFormula : C29H29NO6 |
Smiles : CC(C)(c1ccccc1)OC(CC[C@@H](C(O)=O)NC(OCC1c(cccc2)c2-c2c1cccc2)=O)=O |
InChI : InChI=1S/C29H29NO6/c1-29(2,19-10-4-3-5-11-19)36-26(31)17-16-25(27(32)33)30-28(34)35-18-24-22-14-8-6-12-20(22)21-13-7-9-15-23(21)24/h3-15,24-25H,16-18H2,1-2H3,(H,30,34)(H,32,33)/t25-/m0/s1 |
InChIK : NPNRKQDJIWMHNG-VWLOTQADSA-N |
CanonicalSyTyLFy : 5e433cf38b581d1b |
TotalMolweight : 487.55 |
Molweight : 487.55 |
MonoisotopicMass : 487.199489 |
CLogP : 4.4559 |
CLogS : -6.454 |
H Acceptors : 7 |
H Donors : 2 |
TotalSurfaceArea : 371.55 |
Relative PSA : 0.22522 |
PolarSurfaceArea : 101.93 |
Druglikeness : -43.502 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.52778 |
Molecula Flexibility : 0.4389 |
Molecular Complexity : 0.82315 |
Fragments : 1 |
Non HAtoms : 36 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 1 |
Rotatable Bond : 11 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 11 |
Symmetricatoms : 9 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
2 Click to Load Molecule - (2S)-2-({[(9H-Fluoren-9-yl)methoxy]carbonyl}amino)-5-oxo-5-[(2-phenylpropan-2-yl)oxy]pentanoic acid (non-preferred name)
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