Chemical : (2R,3R)-3-[(tert-Butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoic acid
Casrn : 59937-42-7 |
MolName : (2R,3R)-3-[(tert-Butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoic acid |
MolecularFormula : C14H19NO5 |
Smiles : CC(C)(C)OC(N[C@@H]([C@H](C(O)=O)O)c1ccccc1)=O |
InChI : InChI=1S/C14H19NO5/c1-14(2,3)20-13(19)15-10(11(16)12(17)18)9-7-5-4-6-8-9/h4-8,10-11,16H,1-3H3,(H,15,19)(H,17,18)/t10-,11-/m1/s1 |
InChIK : ZVAFCKLQJCZGAP-GHMZBOCLSA-N |
CanonicalSyTyLFy : ee1021734ebf616 |
TotalMolweight : 281.307 |
Molweight : 281.307 |
MonoisotopicMass : 281.126324 |
CLogP : 0.8651 |
CLogS : -2.293 |
H Acceptors : 6 |
H Donors : 3 |
TotalSurfaceArea : 215.11 |
Relative PSA : 0.3428 |
PolarSurfaceArea : 95.86 |
Druglikeness : -55.022 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.48922 |
Molecular Complexity : 0.67407 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 2 |
Rotatable Bond : 6 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 9 |
Symmetricatoms : 4 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
2 Click to Load Molecule - (2R,3R)-3-[(tert-Butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoic acid
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