Chemical : (2S)-2-[(tert-Butoxycarbonyl)amino]octanedioic acid
Casrn : 66713-87-9 |
MolName : (2S)-2-[(tert-Butoxycarbonyl)amino]octanedioic acid |
MolecularFormula : C13H23NO6 |
Smiles : CC(C)(C)OC(N[C@@H](CCCCCC(O)=O)C(O)=O)=O |
InChI : InChI=1S/C13H23NO6/c1-13(2,3)20-12(19)14-9(11(17)18)7-5-4-6-8-10(15)16/h9H,4-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-/m0/s1 |
InChIK : WZVLJRPOVUCTFZ-VIFPVBQESA-N |
CanonicalSyTyLFy : f19708cb5683f0b7 |
TotalMolweight : 289.327 |
Molweight : 289.327 |
MonoisotopicMass : 289.152539 |
CLogP : 1.489 |
CLogS : -2.531 |
H Acceptors : 7 |
H Donors : 3 |
TotalSurfaceArea : 229.4 |
Relative PSA : 0.37829 |
PolarSurfaceArea : 112.93 |
Druglikeness : -100.65 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.65 |
Molecula Flexibility : 0.61238 |
Molecular Complexity : 0.55886 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 1 |
Rotatable Bond : 10 |
Sp3Atoms : 13 |
Symmetricatoms : 2 |
Amides : 1 |
AcidicOxygens : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |