Chemical : (2S)-3-Amino-4-(4-tert-butylphenyl)-2-{[(9H-fluoren-9-yl)methoxy]carbonyl}butanoic acid
Casrn : 403661-86-9 |
MolName : (2S)-3-Amino-4-(4-tert-butylphenyl)-2-{[(9H-fluoren-9-yl)methoxy]carbonyl}butanoic acid |
MolecularFormula : C29H31NO4 |
Smiles : CC(C)(C)c1ccc(CC([C@@H](C(O)=O)C(OCC2c(cccc3)c3-c3c2cccc3)=O)N)cc1 |
InChI : InChI=1S/C29H31NO4/c1-29(2,3)19-14-12-18(13-15-19)16-25(30)26(27(31)32)28(33)34-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-15,24-26H,16-17,30H2,1-3H3,(H,31,32)/t25?,26-/m0/s1 |
InChIK : YVMKUNOJJNRDQX-AMVUTOCUSA-N |
CanonicalSyTyLFy : 28410f010572e4ee |
TotalMolweight : 457.568 |
Molweight : 457.568 |
MonoisotopicMass : 457.225309 |
CLogP : 2.6141 |
CLogS : -6.318 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 351.86 |
Relative PSA : 0.18317 |
PolarSurfaceArea : 89.62 |
Druglikeness : -6.0928 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.5206 |
Molecular Complexity : 0.83354 |
Fragments : 1 |
Non HAtoms : 34 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 2 |
Rotatable Bond : 9 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 12 |
Symmetricatoms : 10 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
2 Click to Load Molecule - (2S)-3-Amino-4-(4-tert-butylphenyl)-2-{[(9H-fluoren-9-yl)methoxy]carbonyl}butanoic acid
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