Chemical : (2R,3S)-3-Phenylisoserine methyl ester
Casrn : 131968-74-6 |
MolName : (2R,3S)-3-Phenylisoserine methyl ester |
MolecularFormula : C10H13NO3 |
Smiles : COC([C@@H]([C@H](c1ccccc1)N)O)=O |
InChI : InChI=1S/C10H13NO3/c1-14-10(13)9(12)8(11)7-5-3-2-4-6-7/h2-6,8-9,12H,11H2,1H3/t8-,9+/m0/s1 |
InChIK : WZPZWAQKLOPJEL-DTWKUNHWSA-N |
CanonicalSyTyLFy : 4e185104b168c867 |
TotalMolweight : 195.217 |
Molweight : 195.217 |
MonoisotopicMass : 195.089544 |
CLogP : -0.4646 |
CLogS : -1.121 |
H Acceptors : 4 |
H Donors : 2 |
TotalSurfaceArea : 153.14 |
Relative PSA : 0.33571 |
PolarSurfaceArea : 72.55 |
Druglikeness : -3.0893 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.64286 |
Molecula Flexibility : 0.51232 |
Molecular Complexity : 0.56446 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 2 |
Rotatable Bond : 4 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |