Chemical : (2E)-{2-[(tert-Butoxycarbonyl)amino]-1,3-thiazol-4-yl}{[(1-tert-butoxy-2-methyl-1-oxopropan-2-yl)oxy]imino}acetic acid
Casrn : 134203-48-8 |
MolName : (2E)-{2-[(tert-Butoxycarbonyl)amino]-1,3-thiazol-4-yl}{[(1-tert-butoxy-2-methyl-1-oxopropan-2-yl)oxy]imino}acetic acid |
MolecularFormula : C18H27N3O7S |
Smiles : CC(C)(C)OC(C(C)(C)O/N=C(/C(O)=O)\c1csc(NC(OC(C)(C)C)=O)n1)=O |
InChI : InChI=1S/C18H27N3O7S/c1-16(2,3)26-13(24)18(7,8)28-21-11(12(22)23)10-9-29-14(19-10)20-15(25)27-17(4,5)6/h9H,1-8H3,(H,22,23)(H,19,20,25) |
InChIK : ANFLTTZTVMOFFU-UHFFFAOYSA-N |
CanonicalSyTyLFy : f659a148d2e1ceef |
TotalMolweight : 429.492 |
Molweight : 429.492 |
MonoisotopicMass : 429.156972 |
CLogP : 3.2556 |
CLogS : -4.532 |
H Acceptors : 10 |
H Donors : 2 |
TotalSurfaceArea : 321.3 |
Relative PSA : 0.4249 |
PolarSurfaceArea : 164.65 |
Druglikeness : -40.997 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : limit! thiazol-2-ylamine |
Shape Index : 0.55172 |
Molecula Flexibility : 0.6042 |
Molecular Complexity : 0.75973 |
Fragments : 1 |
Non HAtoms : 29 |
NonCHAtoms : 11 |
Electronegative Atoms : 11 |
Rotatable Bond : 10 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 5 |
Sp3Atoms : 15 |
Symmetricatoms : 5 |
Amides : 1 |
Aromatic Nitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
2 Click to Load Molecule - (2E)-{2-[(tert-Butoxycarbonyl)amino]-1,3-thiazol-4-yl}{[(1-tert-butoxy-2-methyl-1-oxopropan-2-yl)oxy]imino}acetic acid
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