Chemical : (1S,3S)-1-Amino-3-methylcyclopentane-1,3-dicarboxylic acid
Casrn : 207983-45-7 |
MolName : (1S,3S)-1-Amino-3-methylcyclopentane-1,3-dicarboxylic acid |
MolecularFormula : C8H13NO4 |
Smiles : C[C@](CC1)(C[C@@]1(C(O)=O)N)C(O)=O |
InChI : InChI=1S/C8H13NO4/c1-7(5(10)11)2-3-8(9,4-7)6(12)13/h2-4,9H2,1H3,(H,10,11)(H,12,13)/t7-,8-/m0/s1 |
InChIK : YRYVQXINPRUUBR-YUMQZZPRSA-N |
CanonicalSyTyLFy : ab065098253ce65b |
TotalMolweight : 187.194 |
Molweight : 187.194 |
MonoisotopicMass : 187.084459 |
CLogP : -2.9205 |
CLogS : -0.953 |
H Acceptors : 5 |
H Donors : 3 |
TotalSurfaceArea : 131.08 |
Relative PSA : 0.51533 |
PolarSurfaceArea : 100.62 |
Druglikeness : -6.5298 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.53846 |
Molecula Flexibility : 0.54531 |
Molecular Complexity : 0.76585 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 2 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 9 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |