Q104253434
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| Name | (2r)-2-amino-3-(propane-1-sulfinyl)propanoic acid |
| Wikidata | Q104253434 |
| Mol. formula | C6H13NO3S |
| CAS registry number | - |
| Mol. weight | 179.2386 |
Representations
| Temporary LOTUS id | LTS0263475 |
| Name | (2r)-2-amino-3-(propane-1-sulfinyl)propanoic acid |
| Canonical SMILES | CCC[S+]([O-])C[C@H](N)C(=O)O |
| 2D SMILES | CCC[S+]([O-])CC(N)C(=O)O |
| IUPAC name | (2R)-2-amino-3-(propane-1-sulfinyl)propanoic acid |
| InChI | InChI=1S/C6H13NO3S/c1-2-3-11(10)4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-,11?/m0/s1 |
| InChIKey | JZKMSAGUCSIIAH-ITZCMCNPSA-N |
| Deep SMILES | could not be computed |
| Murcko Framework | not applicable |
Organism taxonomy
Chemical ontology
| Pathway | Superclass | Class |
| - | - | - |
Molecular Properties
| Total atom number | 24 |
| Heavy atom number | 11 |
| Bond count | 10 |
| Number of carbons | 6 |
| Minimal number of rings | 0 |
| Maximal number of rings | 0 |
Molecular Descriptors
| NP-likeness score | 1.55 |
| Alogp | -0.85 |
| Alogp2 | 0.72 |
| Apol | 25.6343 |
| Bpol | 18.8877 |
| EccentricConnectivityIndexDescriptor | 107 |
| FmfDescriptor | 0 |
| Fsp3 | 0.8333 |
| FragmentComplexityDescriptor | 419.05 |
| PetitjeanNumber | 0.4286 |
| LipinskiRuleOf5Failures | 0 |
| WienerPathNumber | 176 |
| Xlogp | -3.592 |
| ZagrebIndex | 44 |
| TopoPSA | 86.38 |
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