(2S)-2-amino-5-[[(1S)-1-carboxy-2-[(S)-methylsulfinyl]ethyl]amino]-5-oxopentanoic acid
PubChem CID: 162961682
Connections displayed (default: 10).
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| Topological Polar Surface Area | 166.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 359.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S)-2-amino-5-[[(1S)-1-carboxy-2-[(S)-methylsulfinyl]ethyl]amino]-5-oxopentanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -5.0 |
| Molecular Formula | C9H16N2O6S |
| Prediction Swissadme | 0.0 |
| Inchi Key | MQEBEBZYRKXMDL-JIEPEINISA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.206 |
| Rotatable Bond Count | 8.0 |
| Logd | -1.737 |
| Compound Name | (2S)-2-amino-5-[[(1S)-1-carboxy-2-[(S)-methylsulfinyl]ethyl]amino]-5-oxopentanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 280.073 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.073 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 280.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.7914276 |
| Inchi | InChI=1S/C9H16N2O6S/c1-18(17)4-6(9(15)16)11-7(12)3-2-5(10)8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t5-,6+,18-/m0/s1 |
| Smiles | C[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