Chemical : (2R,3R)-3-[(tert-Butoxycarbonyl)amino]-2-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid
Casrn : 1217762-48-5 |
MolName : (2R,3R)-3-[(tert-Butoxycarbonyl)amino]-2-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid |
MolecularFormula : C15H18NO5F3 |
Smiles : CC(C)(C)OC(N[C@@H]([C@H](C(O)=O)O)c1c(C(F)(F)F)cccc1)=O |
InChI : InChI=1S/C15H18F3NO5/c1-14(2,3)24-13(23)19-10(11(20)12(21)22)8-6-4-5-7-9(8)15(16,17)18/h4-7,10-11,20H,1-3H3,(H,19,23)(H,21,22)/t10-,11-/m1/s1 |
InChIK : JKBPUHMWQXQKJK-GHMZBOCLSA-N |
CanonicalSyTyLFy : 7d8617a8d6e852b7 |
TotalMolweight : 349.304 |
Molweight : 349.304 |
MonoisotopicMass : 349.113708 |
CLogP : 1.7134 |
CLogS : -3.071 |
H Acceptors : 6 |
H Donors : 3 |
TotalSurfaceArea : 244.57 |
Relative PSA : 0.30151 |
PolarSurfaceArea : 95.86 |
Druglikeness : -62.212 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.41667 |
Molecula Flexibility : 0.50742 |
Molecular Complexity : 0.83562 |
Fragments : 1 |
Non HAtoms : 24 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
StereoCenters : 2 |
Rotatable Bond : 7 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 10 |
Symmetricatoms : 4 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
2 Click to Load Molecule - (2R,3R)-3-[(tert-Butoxycarbonyl)amino]-2-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid
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