Chemical : (2S)-2-{[(Benzyloxy)carbonyl]amino}-5-tert-butoxy-4-(tert-butoxycarbonyl)-5-oxopentanoic acid (non-preferred name)
Casrn : 60686-50-2 |
MolName : (2S)-2-{[(Benzyloxy)carbonyl]amino}-5-tert-butoxy-4-(tert-butoxycarbonyl)-5-oxopentanoic acid (non-preferred name) |
MolecularFormula : C22H31NO8 |
Smiles : CC(C)(C)OC(C(C[C@@H](C(O)=O)NC(OCc1ccccc1)=O)C(OC(C)(C)C)=O)=O |
InChI : InChI=1S/C22H31NO8/c1-21(2,3)30-18(26)15(19(27)31-22(4,5)6)12-16(17(24)25)23-20(28)29-13-14-10-8-7-9-11-14/h7-11,15-16H,12-13H2,1-6H3,(H,23,28)(H,24,25)/t16-/m0/s1 |
InChIK : JSRFPOKYPNCYJU-INIZCTEOSA-N |
CanonicalSyTyLFy : defee0c29807e33b |
TotalMolweight : 437.487 |
Molweight : 437.487 |
MonoisotopicMass : 437.204969 |
CLogP : 2.4879 |
CLogS : -3.722 |
H Acceptors : 9 |
H Donors : 2 |
TotalSurfaceArea : 338.97 |
Relative PSA : 0.31484 |
PolarSurfaceArea : 128.23 |
Druglikeness : -66.035 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.48387 |
Molecula Flexibility : 0.64704 |
Molecular Complexity : 0.69203 |
Fragments : 1 |
Non HAtoms : 31 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
StereoCenters : 1 |
Rotatable Bond : 13 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 16 |
Symmetricatoms : 11 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
2 Click to Load Molecule - (2S)-2-{[(Benzyloxy)carbonyl]amino}-5-tert-butoxy-4-(tert-butoxycarbonyl)-5-oxopentanoic acid (non-preferred name)
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