(2R)-2-[(5R)-2-amino-4,5-dihydro-1H-imidazol-5-yl]-6-hydroxy-6-methylheptanoic acid
PubChem CID: 71746629
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| Topological Polar Surface Area | 108.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 315.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R)-2-[(5R)-2-amino-4,5-dihydro-1H-imidazol-5-yl]-6-hydroxy-6-methylheptanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | -0.7 |
| Molecular Formula | C11H21N3O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GBSCWVANWSJNOB-SFYZADRCSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -1.173 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.535 |
| Compound Name | (2R)-2-[(5R)-2-amino-4,5-dihydro-1H-imidazol-5-yl]-6-hydroxy-6-methylheptanoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 243.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 243.158 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 243.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8517033999999998 |
| Inchi | InChI=1S/C11H21N3O3/c1-11(2,17)5-3-4-7(9(15)16)8-6-13-10(12)14-8/h7-8,17H,3-6H2,1-2H3,(H,15,16)(H3,12,13,14)/t7-,8+/m1/s1 |
| Smiles | CC(C)(CCC[C@H]([C@@H]1CN=C(N1)N)C(=O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plumbago Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all