Chemical : (2S)-2-[(tert-Butoxycarbonyl)amino]-4,4-difluorobutanoic acid
Casrn : 467442-20-2 |
MolName : (2S)-2-[(tert-Butoxycarbonyl)amino]-4,4-difluorobutanoic acid |
MolecularFormula : C9H15NO4F2 |
Smiles : CC(C)(C)OC(N[C@@H](CC(F)F)C(O)=O)=O |
InChI : InChI=1S/C9H15F2NO4/c1-9(2,3)16-8(15)12-5(7(13)14)4-6(10)11/h5-6H,4H2,1-3H3,(H,12,15)(H,13,14)/t5-/m0/s1 |
InChIK : UCCLBCNDXKDPDT-YFKPBYRVSA-N |
CanonicalSyTyLFy : fd6968425188d980 |
TotalMolweight : 239.217 |
Molweight : 239.217 |
MonoisotopicMass : 239.096915 |
CLogP : 0.7155 |
CLogS : -2.447 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 175.46 |
Relative PSA : 0.34561 |
PolarSurfaceArea : 75.63 |
Druglikeness : -92.886 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5625 |
Molecula Flexibility : 0.64452 |
Molecular Complexity : 0.55886 |
Fragments : 1 |
Non HAtoms : 16 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 1 |
Rotatable Bond : 6 |
Sp3Atoms : 9 |
Symmetricatoms : 3 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |