Chemical : (2S)-2-({[(9H-Fluoren-9-yl)methoxy]carbonyl}amino)octanedioic acid
Casrn : 218457-76-2 |
MolName : (2S)-2-({[(9H-Fluoren-9-yl)methoxy]carbonyl}amino)octanedioic acid |
MolecularFormula : C23H25NO6 |
Smiles : OC(CCCCC[C@@H](C(O)=O)NC(OCC1c(cccc2)c2-c2c1cccc2)=O)=O |
InChI : InChI=1S/C23H25NO6/c25-21(26)13-3-1-2-12-20(22(27)28)24-23(29)30-14-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,1-3,12-14H2,(H,24,29)(H,25,26)(H,27,28)/t20-/m0/s1 |
InChIK : IMAOCPQKEUWDNC-FQEVSTJZSA-N |
CanonicalSyTyLFy : fe0c511fa8a66b01 |
TotalMolweight : 411.453 |
Molweight : 411.453 |
MonoisotopicMass : 411.168189 |
CLogP : 3.0999 |
CLogS : -5.328 |
H Acceptors : 7 |
H Donors : 3 |
TotalSurfaceArea : 314.49 |
Relative PSA : 0.27594 |
PolarSurfaceArea : 112.93 |
Druglikeness : -46.922 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.56667 |
Molecula Flexibility : 0.38792 |
Molecular Complexity : 0.79656 |
Fragments : 1 |
Non HAtoms : 30 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 1 |
Rotatable Bond : 11 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 11 |
Symmetricatoms : 6 |
Amides : 1 |
AcidicOxygens : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
2 Click to Load Molecule - (2S)-2-({[(9H-Fluoren-9-yl)methoxy]carbonyl}amino)octanedioic acid
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