Chemical : (1S,2S)-1-Amino-2-ethylcyclopentane-1-carboxylic acid
Casrn : 309757-08-2 |
MolName : (1S,2S)-1-Amino-2-ethylcyclopentane-1-carboxylic acid |
MolecularFormula : C8H15NO2 |
Smiles : CC[C@@H](CCC1)[C@@]1(C(O)=O)N |
InChI : InChI=1S/C8H15NO2/c1-2-6-4-3-5-8(6,9)7(10)11/h6H,2-5,9H2,1H3,(H,10,11)/t6-,8-/m0/s1 |
InChIK : VFTCZGKOTNJNAW-XPUUQOCRSA-N |
CanonicalSyTyLFy : 688662da24d772d7 |
TotalMolweight : 157.212 |
Molweight : 157.212 |
MonoisotopicMass : 157.110279 |
CLogP : -1.5213 |
CLogS : -1.571 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 122.83 |
Relative PSA : 0.33713 |
PolarSurfaceArea : 63.32 |
Druglikeness : -8.9661 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.54545 |
Molecula Flexibility : 0.47435 |
Molecular Complexity : 0.76133 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 2 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 9 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |