(2R)-2-[(2R,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]-2-hydroxyacetic acid
PubChem CID: 163004059
Connections displayed (default: 10).
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| Topological Polar Surface Area | 124.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 333.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R)-2-[(2R,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]-2-hydroxyacetic acid |
| Prediction Hob | 1.0 |
| Xlogp | -3.6 |
| Molecular Formula | C11H20N2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LVPRWBKBBIOABT-LURQLKTLSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -0.574 |
| Rotatable Bond Count | 4.0 |
| Logd | -2.296 |
| Compound Name | (2R)-2-[(2R,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidin-2-yl]-2-hydroxyacetic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 260.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.137 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 260.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.131602 |
| Inchi | InChI=1S/C11H20N2O5/c1-5(2)8(12)10(16)13-4-6(14)3-7(13)9(15)11(17)18/h5-9,14-15H,3-4,12H2,1-2H3,(H,17,18)/t6-,7-,8+,9-/m1/s1 |
| Smiles | CC(C)[C@@H](C(=O)N1C[C@@H](C[C@@H]1[C@H](C(=O)O)O)O)N |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Umbrosum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Allium Ampeloprasum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Artemisia Iwayomogi (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Drimia Altissima (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Helenium Amarum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Scutellaria Viscidula (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senecio Retrorsus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients