Chemical : (2R,3R)-3-({[(9H-Fluoren-9-yl)methoxy]carbonyl}amino)-2-hydroxy-3-(naphthalen-2-yl)propanoic acid
Casrn : 1217655-36-1 |
MolName : (2R,3R)-3-({[(9H-Fluoren-9-yl)methoxy]carbonyl}amino)-2-hydroxy-3-(naphthalen-2-yl)propanoic acid |
MolecularFormula : C28H23NO5 |
Smiles : O[C@H]([C@@H](c1cc2ccccc2cc1)NC(OCC1c(cccc2)c2-c2c1cccc2)=O)C(O)=O |
InChI : InChI=1S/C28H23NO5/c30-26(27(31)32)25(19-14-13-17-7-1-2-8-18(17)15-19)29-28(33)34-16-24-22-11-5-3-9-20(22)21-10-4-6-12-23(21)24/h1-15,24-26,30H,16H2,(H,29,33)(H,31,32)/t25-,26-/m1/s1 |
InChIK : SRRSSKRYMVZCSB-CLJLJLNGSA-N |
CanonicalSyTyLFy : 79b6ce24809ae651 |
TotalMolweight : 453.493 |
Molweight : 453.493 |
MonoisotopicMass : 453.157624 |
CLogP : 3.6704 |
CLogS : -6.696 |
H Acceptors : 6 |
H Donors : 3 |
TotalSurfaceArea : 334.8 |
Relative PSA : 0.22025 |
PolarSurfaceArea : 95.86 |
Druglikeness : -12.988 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.47059 |
Molecula Flexibility : 0.28526 |
Molecular Complexity : 0.85194 |
Fragments : 1 |
Non HAtoms : 34 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 2 |
Rotatable Bond : 7 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 4 |
Aromatic Atoms : 22 |
Sp3Atoms : 7 |
Symmetricatoms : 6 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
2 Click to Load Molecule - (2R,3R)-3-({[(9H-Fluoren-9-yl)methoxy]carbonyl}amino)-2-hydroxy-3-(naphthalen-2-yl)propanoic acid
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