Chemical : (2R)-2-[(tert-Butoxycarbonyl)amino]-3-(3'-chloro-4'-fluoro[1,1'-biphenyl]-4-yl)propanoic acid (non-preferred name)
Casrn : 845530-07-6 |
MolName : (2R)-2-[(tert-Butoxycarbonyl)amino]-3-(3'-chloro-4'-fluoro[1,1'-biphenyl]-4-yl)propanoic acid (non-preferred name) |
MolecularFormula : C20H21NO4ClF |
Smiles : CC(C)(C)OC(N[C@H](Cc(cc1)ccc1-c(cc1)cc(Cl)c1F)C(O)=O)=O |
InChI : InChI=1S/C20H21ClFNO4/c1-20(2,3)27-19(26)23-17(18(24)25)10-12-4-6-13(7-5-12)14-8-9-16(22)15(21)11-14/h4-9,11,17H,10H2,1-3H3,(H,23,26)(H,24,25)/t17-/m1/s1 |
InChIK : FWHQLGVSMQLDTO-QGZVFWFLSA-N |
CanonicalSyTyLFy : 545a2ce00ca4301d |
TotalMolweight : 393.841 |
Molweight : 393.841 |
MonoisotopicMass : 393.114314 |
CLogP : 4.3012 |
CLogS : -5.977 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 291.55 |
Relative PSA : 0.20799 |
PolarSurfaceArea : 75.63 |
Druglikeness : -91.097 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.59259 |
Molecula Flexibility : 0.56905 |
Molecular Complexity : 0.74957 |
Fragments : 1 |
Non HAtoms : 27 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 1 |
Rotatable Bond : 7 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 8 |
Symmetricatoms : 4 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
2 Click to Load Molecule - (2R)-2-[(tert-Butoxycarbonyl)amino]-3-(3'-chloro-4'-fluoro[1,1'-biphenyl]-4-yl)propanoic acid (non-preferred name)
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