Chemical : (2R)-2-Amino-3-chloro-2-methylpropanoic acid
Casrn : 16975-24-9 |
MolName : (2R)-2-Amino-3-chloro-2-methylpropanoic acid |
MolecularFormula : C4H8NO2Cl |
Smiles : C[C@](CCl)(C(O)=O)N |
InChI : InChI=1S/C4H8ClNO2/c1-4(6,2-5)3(7)8/h2,6H2,1H3,(H,7,8)/t4-/m0/s1 |
InChIK : WLEGHGUFYZGXCP-BYPYZUCNSA-N |
CanonicalSyTyLFy : 105cbb55863ea5d3 |
TotalMolweight : 137.566 |
Molweight : 137.566 |
MonoisotopicMass : 137.024356 |
CLogP : -2.3812 |
CLogS : -0.916 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 97.97 |
Relative PSA : 0.42268 |
PolarSurfaceArea : 63.32 |
Druglikeness : -3.2033 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : low |
Nasty Functions : |
Shape Index : 0.625 |
Molecula Flexibility : 0.82743 |
Molecular Complexity : 0.85498 |
Fragments : 1 |
Non HAtoms : 8 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 2 |
Sp3Atoms : 5 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |