Chemical : (2R)-2-[(Benzyloxy)methyl]-3-[(tert-butoxycarbonyl)amino]propanoic acid
Casrn : 1287146-61-5 |
MolName : (2R)-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-/m1/s1 |
InChIK : OKHSAIMUACRCDK-CYBMUJFWSA-N |
CanonicalSyTyLFy : 9371c233daecf13 |
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 |
|---|---|---|---|---|---|---|
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
2 Click to Load Molecule - (2R)-2-[(Benzyloxy)methyl]-3-[(tert-butoxycarbonyl)amino]propanoic acid
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