Chemical : (2R)-Cyclopentyl({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)acetic acid
Casrn : 136555-16-3 |
MolName : (2R)-Cyclopentyl({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)acetic acid |
MolecularFormula : C22H23NO4 |
Smiles : OC([C@@H](C1CCCC1)NC(OCC1c(cccc2)c2-c2c1cccc2)=O)=O |
InChI : InChI=1S/C22H23NO4/c24-21(25)20(14-7-1-2-8-14)23-22(26)27-13-19-17-11-5-3-9-15(17)16-10-4-6-12-18(16)19/h3-6,9-12,14,19-20H,1-2,7-8,13H2,(H,23,26)(H,24,25)/t20-/m1/s1 |
InChIK : JGWHUIQSEKGLAQ-HXUWFJFHSA-N |
CanonicalSyTyLFy : 746d1ae08adeec3a |
TotalMolweight : 365.428 |
Molweight : 365.428 |
MonoisotopicMass : 365.162709 |
CLogP : 3.1063 |
CLogS : -5.559 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 275.63 |
Relative PSA : 0.22001 |
PolarSurfaceArea : 75.63 |
Druglikeness : -33.545 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.48148 |
Molecula Flexibility : 0.32601 |
Molecular Complexity : 0.80599 |
Fragments : 1 |
Non HAtoms : 27 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 1 |
Rotatable Bond : 6 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 10 |
Symmetricatoms : 8 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
2 Click to Load Molecule - (2R)-Cyclopentyl({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)acetic acid
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