(2R)-2-[(4R)-2-amino-1-(2,4-dihydroxybutyl)-4,5-dihydroimidazol-4-yl]-6-methylhept-5-enoic acid
PubChem CID: 71746443
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL2407429 |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 433.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R)-2-[(4R)-2-amino-1-(2,4-dihydroxybutyl)-4,5-dihydroimidazol-4-yl]-6-methylhept-5-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Molecular Formula | C15H27N3O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YBDFOLPJANBFKD-HDYSRYHKSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -0.524 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.438 |
| Compound Name | (2R)-2-[(4R)-2-amino-1-(2,4-dihydroxybutyl)-4,5-dihydroimidazol-4-yl]-6-methylhept-5-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 313.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 313.2 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 313.39 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4347676000000005 |
| Inchi | InChI=1S/C15H27N3O4/c1-10(2)4-3-5-12(14(21)22)13-9-18(15(16)17-13)8-11(20)6-7-19/h4,11-13,19-20H,3,5-9H2,1-2H3,(H2,16,17)(H,21,22)/t11?,12-,13+/m1/s1 |
| Smiles | CC(=CCC[C@H]([C@@H]1CN(C(=N1)N)CC(CCO)O)C(=O)O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plantago Depressa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Plumbago Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all