Chemical : (2S)-2-[(Benzyloxy)methyl]-3-[(tert-butoxycarbonyl)amino]propanoic acid
Casrn : 865704-62-7 |
MolName : (2S)-2-[(Benzyloxy)methyl]-3-[(tert-butoxycarbonyl)amino]propanoic acid |
MolecularFormula : C16H23NO5 |
Smiles : CC(C)(C)OC(NC[C@@H](COCc1ccccc1)C(O)=O)=O |
InChI : InChI=1S/C16H23NO5/c1-16(2,3)22-15(20)17-9-13(14(18)19)11-21-10-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,17,20)(H,18,19)/t13-/m0/s1 |
InChIK : OKHSAIMUACRCDK-ZDUSSCGKSA-N |
CanonicalSyTyLFy : 3f8a639b0f4b728b |
TotalMolweight : 309.361 |
Molweight : 309.361 |
MonoisotopicMass : 309.157624 |
CLogP : 1.726 |
CLogS : -2.702 |
H Acceptors : 6 |
H Donors : 2 |
TotalSurfaceArea : 247.54 |
Relative PSA : 0.28537 |
PolarSurfaceArea : 84.86 |
Druglikeness : -50.147 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.63636 |
Molecula Flexibility : 0.67796 |
Molecular Complexity : 0.56718 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 1 |
Rotatable Bond : 9 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 11 |
Symmetricatoms : 4 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
2 Click to Load Molecule - (2S)-2-[(Benzyloxy)methyl]-3-[(tert-butoxycarbonyl)amino]propanoic acid
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