(2S)-2-(15N)azanyl-4,4,4-trideuterio-3-methylbutanoic acid
PubChem CID: 11829420
Connections displayed (default: 10).
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| Topological Polar Surface Area | 63.3 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 8.0 |
| Isotope Atom Count | 4.0 |
| Molecular Complexity | 90.4 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-(15N)azanyl-4,4,4-trideuterio-3-methylbutanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | -2.3 |
| Molecular Formula | C5H11NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KZSNJWFQEVHDMF-XFILSWFESA-N |
| Fcsp3 | 0.8 |
| Logs | -1.395 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.333 |
| Compound Name | (2S)-2-(15N)azanyl-4,4,4-trideuterio-3-methylbutanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 121.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 121.095 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 121.16 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.0306116317492 |
| Inchi | InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1/i1D3,6+1/t3?,4- |
| Smiles | [2H]C([2H])([2H])C(C)[C@@H](C(=O)O)[15NH2] |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cistanche Deserticola (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fagopyrum Esculentum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ficus Simplicissima (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Juncus Effusus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Pinellia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients