Chemical : (2R,3R)-3-({[(9H-Fluoren-9-yl)methoxy]carbonyl}amino)-2-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid
Casrn : 1217682-40-0 |
MolName : (2R,3R)-3-({[(9H-Fluoren-9-yl)methoxy]carbonyl}amino)-2-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid |
MolecularFormula : C25H20NO5F3 |
Smiles : O[C@H]([C@@H](c1c(C(F)(F)F)cccc1)NC(OCC1c(cccc2)c2-c2c1cccc2)=O)C(O)=O |
InChI : InChI=1S/C25H20F3NO5/c26-25(27,28)20-12-6-5-11-18(20)21(22(30)23(31)32)29-24(33)34-13-19-16-9-3-1-7-14(16)15-8-2-4-10-17(15)19/h1-12,19,21-22,30H,13H2,(H,29,33)(H,31,32)/t21-,22-/m1/s1 |
InChIK : VTZSCIBZLDKSIY-FGZHOGPDSA-N |
CanonicalSyTyLFy : bed9a1fc7072a05f |
TotalMolweight : 471.43 |
Molweight : 471.43 |
MonoisotopicMass : 471.129358 |
CLogP : 3.3243 |
CLogS : -5.868 |
H Acceptors : 6 |
H Donors : 3 |
TotalSurfaceArea : 329.66 |
Relative PSA : 0.22368 |
PolarSurfaceArea : 95.86 |
Druglikeness : -20.178 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.41176 |
Molecula Flexibility : 0.30962 |
Molecular Complexity : 0.90425 |
Fragments : 1 |
Non HAtoms : 34 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
StereoCenters : 2 |
Rotatable Bond : 8 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 8 |
Symmetricatoms : 8 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
2 Click to Load Molecule - (2R,3R)-3-({[(9H-Fluoren-9-yl)methoxy]carbonyl}amino)-2-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|