(4S)-4-amino-5-[2-[6-(hydroxymethyl)-4-methyl-3-oxo-1,2-dihydroinden-5-yl]ethoxy]-5-oxopentanoic acid
PubChem CID: 162916647
Connections displayed (default: 10).
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| Topological Polar Surface Area | 127.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 508.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4S)-4-amino-5-[2-[6-(hydroxymethyl)-4-methyl-3-oxo-1,2-dihydroinden-5-yl]ethoxy]-5-oxopentanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | -2.0 |
| Molecular Formula | C18H23NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PHDNTWDRIHMZKO-AWEZNQCLSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.605 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.288 |
| Compound Name | (4S)-4-amino-5-[2-[6-(hydroxymethyl)-4-methyl-3-oxo-1,2-dihydroinden-5-yl]ethoxy]-5-oxopentanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 349.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 349.153 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 349.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.32347460000000106 |
| Inchi | InChI=1S/C18H23NO6/c1-10-13(6-7-25-18(24)14(19)3-5-16(22)23)12(9-20)8-11-2-4-15(21)17(10)11/h8,14,20H,2-7,9,19H2,1H3,(H,22,23)/t14-/m0/s1 |
| Smiles | CC1=C2C(=CC(=C1CCOC(=O)[C@H](CCC(=O)O)N)CO)CCC2=O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Lactiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Attalea Excelsa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Catalpa Ovata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Citrus Hassaku (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Coutarea Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Crepidiastrum Sonchifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Dipsacus Asper (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Duguetia Calycina (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Eriostemon Spicatus (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Garcinia Pyrifera (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Greenwayodendron Oliveri (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Hymenothrix Wislizenii (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Jacaranda Chelonia (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Ophryosporus Floribundus (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Phalaris Canariensis (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Plumbagella Micrantha (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Pteridium Aquilinum (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Rivina Humilis (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Samadera Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Tanacetum Parthenifolium (Plant) Rel Props:Source_db:cmaup_ingredients