Chemical : (2S)-4-tert-Butoxy-2-(methylamino)-4-oxobutanoic acid (non-preferred name)
Casrn : 197632-85-2 |
MolName : (2S)-4-tert-Butoxy-2-(methylamino)-4-oxobutanoic acid (non-preferred name) |
MolecularFormula : C9H17NO4 |
Smiles : CC(C)(C)OC(C[C@@H](C(O)=O)NC)=O |
InChI : InChI=1S/C9H17NO4/c1-9(2,3)14-7(11)5-6(10-4)8(12)13/h6,10H,5H2,1-4H3,(H,12,13)/t6-/m0/s1 |
InChIK : VVZMENGKDSBXFM-LURJTMIESA-N |
CanonicalSyTyLFy : 5f556e92e994308a |
TotalMolweight : 203.237 |
Molweight : 203.237 |
MonoisotopicMass : 203.115759 |
CLogP : -1.5517 |
CLogS : -0.982 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 162.52 |
Relative PSA : 0.37312 |
PolarSurfaceArea : 75.63 |
Druglikeness : -25.847 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.57143 |
Molecula Flexibility : 0.75998 |
Molecular Complexity : 0.55537 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 1 |
Rotatable Bond : 6 |
Sp3Atoms : 10 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
2 Click to Load Molecule - (2S)-4-tert-Butoxy-2-(methylamino)-4-oxobutanoic acid (non-preferred name)
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|