(3R)-3-acetamido-4-(trimethylazaniumyl)butanoate
PubChem CID: 11127336
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| Compound Synonyms | SCHEMBL5712398 |
|---|---|
| Topological Polar Surface Area | 69.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 215.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-3-acetamido-4-(trimethylazaniumyl)butanoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C9H18N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UWNPJVFSZBPJQO-MRVPVSSYSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | 0.062 |
| Rotatable Bond Count | 4.0 |
| Logd | -2.449 |
| Compound Name | (3R)-3-acetamido-4-(trimethylazaniumyl)butanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 202.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 202.132 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 202.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3498747999999998 |
| Inchi | InChI=1S/C9H18N2O3/c1-7(12)10-8(5-9(13)14)6-11(2,3)4/h8H,5-6H2,1-4H3,(H-,10,12,13,14)/t8-/m1/s1 |
| Smiles | CC(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Peganum Nigellastrum (Plant) Rel Props:Source_db:cmaup_ingredients