Chemical : (2R)-4-[(tert-Butoxycarbonyl)amino]-2-hydroxybutanoic acid
Casrn : 496918-28-6 |
MolName : (2R)-4-[(tert-Butoxycarbonyl)amino]-2-hydroxybutanoic acid |
MolecularFormula : C9H17NO5 |
Smiles : CC(C)(C)OC(NCC[C@H](C(O)=O)O)=O |
InChI : InChI=1S/C9H17NO5/c1-9(2,3)15-8(14)10-5-4-6(11)7(12)13/h6,11H,4-5H2,1-3H3,(H,10,14)(H,12,13)/t6-/m1/s1 |
InChIK : POASMXSJVKADPM-ZCFIWIBFSA-N |
CanonicalSyTyLFy : 6e20ded1ceb8f969 |
TotalMolweight : 219.236 |
Molweight : 219.236 |
MonoisotopicMass : 219.110674 |
CLogP : 0.021 |
CLogS : -1.469 |
H Acceptors : 6 |
H Donors : 3 |
TotalSurfaceArea : 170.37 |
Relative PSA : 0.43282 |
PolarSurfaceArea : 95.86 |
Druglikeness : -52.015 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.66667 |
Molecula Flexibility : 0.6638 |
Molecular Complexity : 0.43493 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 1 |
Rotatable Bond : 6 |
Sp3Atoms : 10 |
Symmetricatoms : 2 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |