Chemical : (2R,3R)-3-[(tert-Butoxycarbonyl)amino]-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoic acid
Casrn : 1217758-46-7 |
MolName : (2R,3R)-3-[(tert-Butoxycarbonyl)amino]-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoic acid |
MolecularFormula : C15H18NO5F3 |
Smiles : CC(C)(C)OC(N[C@@H]([C@H](C(O)=O)O)c1cccc(C(F)(F)F)c1)=O |
InChI : InChI=1S/C15H18F3NO5/c1-14(2,3)24-13(23)19-10(11(20)12(21)22)8-5-4-6-9(7-8)15(16,17)18/h4-7,10-11,20H,1-3H3,(H,19,23)(H,21,22)/t10-,11-/m1/s1 |
InChIK : YKKXYVBUZMXIKV-GHMZBOCLSA-N |
CanonicalSyTyLFy : 7e8a2f53d6e0799 |
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 : 0.45833 |
Molecula Flexibility : 0.55908 |
Molecular Complexity : 0.79656 |
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 |
|---|---|---|---|---|---|---|
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
2 Click to Load Molecule - (2R,3R)-3-[(tert-Butoxycarbonyl)amino]-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoic acid
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