(2S)-2-amino-5-[[(1R)-1-carboxy-2-[(R)-prop-2-enylsulfinyl]ethyl]amino]-5-oxopentanoic acid
PubChem CID: 162946192
Connections displayed (default: 10).
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| Topological Polar Surface Area | 166.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 412.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S)-2-amino-5-[[(1R)-1-carboxy-2-[(R)-prop-2-enylsulfinyl]ethyl]amino]-5-oxopentanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -4.3 |
| Molecular Formula | C11H18N2O6S |
| Prediction Swissadme | 0.0 |
| Inchi Key | HNJGGWRGXDWZBY-DDIDRBJESA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -1.316 |
| Rotatable Bond Count | 10.0 |
| Logd | -1.626 |
| Compound Name | (2S)-2-amino-5-[[(1R)-1-carboxy-2-[(R)-prop-2-enylsulfinyl]ethyl]amino]-5-oxopentanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 306.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.089 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 306.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.289492 |
| Inchi | InChI=1S/C11H18N2O6S/c1-2-5-20(19)6-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h2,7-8H,1,3-6,12H2,(H,13,14)(H,15,16)(H,17,18)/t7-,8-,20+/m0/s1 |
| Smiles | C=CC[S@@](=O)C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aniba Megaphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Berberis Integerrima (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Elephantopus Angustifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Herbertus Sakuraii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Isoplexis Sceptrum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Libocedrus Decurrens (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Loranthus Parasiticus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Sarcocephalus Latifolius (Plant) Rel Props:Source_db:cmaup_ingredients