Chemical : (2S)-2-Benzyl-3-[(tert-butoxycarbonyl)amino]propanoic acid
Casrn : 189619-55-4 |
MolName : (2S)-2-Benzyl-3-[(tert-butoxycarbonyl)amino]propanoic acid |
MolecularFormula : C15H21NO4 |
Smiles : CC(C)(C)OC(NC[C@H](Cc1ccccc1)C(O)=O)=O |
InChI : InChI=1S/C15H21NO4/c1-15(2,3)20-14(19)16-10-12(13(17)18)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/t12-/m0/s1 |
InChIK : ZYCITKXROAFBAR-LBPRGKRZSA-N |
CanonicalSyTyLFy : 9846b96fda5ed7e0 |
TotalMolweight : 279.335 |
Molweight : 279.335 |
MonoisotopicMass : 279.147059 |
CLogP : 2.2486 |
CLogS : -2.893 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 223.78 |
Relative PSA : 0.27098 |
PolarSurfaceArea : 75.63 |
Druglikeness : -49.156 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.6 |
Molecula Flexibility : 0.67742 |
Molecular Complexity : 0.58727 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 1 |
Rotatable Bond : 7 |
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 |
|---|---|---|---|---|---|---|
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |