(2R)-2-[(4R)-2-amino-1-(2,4-dihydroxybutyl)-4,5-dihydroimidazol-4-yl]-3-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]propanoic acid
PubChem CID: 71746446
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| Compound Synonyms | CHEMBL2407432 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 561.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R)-2-[(4R)-2-amino-1-(2,4-dihydroxybutyl)-4,5-dihydroimidazol-4-yl]-3-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | -1.8 |
| Molecular Formula | C15H23N3O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KBSNGYTTYONWMP-YATPEIPISA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -0.215 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.46 |
| Compound Name | (2R)-2-[(4R)-2-amino-1-(2,4-dihydroxybutyl)-4,5-dihydroimidazol-4-yl]-3-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]propanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 341.159 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 341.159 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 341.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6913568000000008 |
| Inchi | InChI=1S/C15H23N3O6/c1-8-4-10(24-14(8)23)5-11(13(21)22)12-7-18(15(16)17-12)6-9(20)2-3-19/h4,9-12,19-20H,2-3,5-7H2,1H3,(H2,16,17)(H,21,22)/t9?,10-,11+,12-/m0/s1 |
| Smiles | CC1=C[C@H](OC1=O)C[C@H]([C@@H]2CN(C(=N2)N)CC(CCO)O)C(=O)O |
| Nring | 2.0 |
| 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