Butanoic acid, 3-amino-4-oxo-, (3S)-
PubChem CID: 6540254
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| Compound Synonyms | (3S)-3-amino-4-oxobutanoic acid, 72R2D95DRX, aspartic aldehyde, UNII-72R2D95DRX, Succinaldehydic acid, 3-amino-, L-, Butanoic acid, 3-amino-4-oxo-, (S)-, Butanoic acid, 3-amino-4-oxo-, (3S)-, 21653-98-5, SCHEMBL8536, AKOS006351600, Q27457974 |
|---|---|
| Topological Polar Surface Area | 80.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 8.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 101.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-3-amino-4-oxobutanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | -3.9 |
| Molecular Formula | C4H7NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CGJJPOYORMGCGE-VKHMYHEASA-N |
| Fcsp3 | 0.5 |
| Logs | -0.667 |
| Rotatable Bond Count | 3.0 |
| Logd | -1.272 |
| Compound Name | Butanoic acid, 3-amino-4-oxo-, (3S)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 117.043 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 117.043 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 117.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 2.1078552000000004 |
| Inchi | InChI=1S/C4H7NO3/c5-3(2-6)1-4(7)8/h2-3H,1,5H2,(H,7,8)/t3-/m0/s1 |
| Smiles | C([C@@H](C=O)N)C(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ageratum Conyzoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Changium Smyrnioides (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cistanche Deserticola (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ficus Simplicissima (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Polygonatum Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients