3-Furanpropanoic acid, alpha-amino-4-carboxy-, (S)-
PubChem CID: 102328187
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| Compound Synonyms | 54836-90-7, (S)-alpha-Amino-4-carboxy-3-furanpropionic acid, 3-(3-carboxyfuran-4-yl)alanine, DTXSID301241549, DB-290317, 3-Furanpropanoic acid, alpha-amino-4-carboxy-, (S)-, 3-Furanpropanoic acid, I+/--amino-4-carboxy-, (S)- |
|---|---|
| Topological Polar Surface Area | 114.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 242.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 4-[(2S)-2-amino-2-carboxyethyl]furan-3-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | -2.8 |
| Molecular Formula | C8H9NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XZTCUENJMGJQGJ-LURJTMIESA-N |
| Fcsp3 | 0.25 |
| Logs | -1.761 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.332 |
| Compound Name | 3-Furanpropanoic acid, alpha-amino-4-carboxy-, (S)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 199.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 199.048 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 199.16 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.7015098857142859 |
| Inchi | InChI=1S/C8H9NO5/c9-6(8(12)13)1-4-2-14-3-5(4)7(10)11/h2-3,6H,1,9H2,(H,10,11)(H,12,13)/t6-/m0/s1 |
| Smiles | C1=C(C(=CO1)C(=O)O)C[C@@H](C(=O)O)N |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Furcijuga (Plant) Rel Props:Source_db:cmaup_ingredients