Chemical : (2S)-3-(Dimethylamino)-2-methylpropanoic acid
Casrn : 26171-56-2 |
MolName : (2S)-3-(Dimethylamino)-2-methylpropanoic acid |
MolecularFormula : C6H13NO2 |
Smiles : C[C@@H](CN(C)C)C(O)=O |
InChI : InChI=1S/C6H13NO2/c1-5(6(8)9)4-7(2)3/h5H,4H2,1-3H3,(H,8,9)/t5-/m0/s1 |
InChIK : JZRKIWQSOIPFET-YFKPBYRVSA-N |
CanonicalSyTyLFy : ade62a48decd7f11 |
TotalMolweight : 131.174 |
Molweight : 131.174 |
MonoisotopicMass : 131.094629 |
CLogP : -1.4467 |
CLogS : -0.012 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 110.94 |
Relative PSA : 0.26762 |
PolarSurfaceArea : 40.54 |
Druglikeness : 4.3549 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.66667 |
Molecula Flexibility : 0.86293 |
Molecular Complexity : 0.54931 |
Fragments : 1 |
Non HAtoms : 9 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Sp3Atoms : 7 |
Symmetricatoms : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |