Showing Metabocard for 3-(methylsulfanyl)propanoate (BASm0002277)
| Common Name | 3-(methylsulfanyl)propanoate |
|---|---|
| Description | 3-methylthiopropionate is one of the metabolites of methionine (especially of D-methionine) and pharmacokinetics of 3-MTP in urine seems to contribute to the clinicopathological investigation of the liver cirrhosis. (PMID 3997054 ). |
| Structure | |
| Molecular Formula | C4H8O2S |
| Average Mass | 120.17000 |
| Monoisotopic Mass | 120.02450 |
| IUPAC Name | 3-(methylsulfanyl)propanoic acid |
| Traditional Name | 3-(methylsulfanyl)propanoic acid |
| CAS Registry Number | 646-01-5 |
| SMILES | CSCCC(=O)[O-] |
| InChI Identifier | InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6) |
| InChI Key | CAOMCZAIALVUPA-UHFFFAOYSA-N |
| CHEBI ID | CHEBI:49016 |
| HMDB ID | HMDB0001527 |
| State | Not Available |
| Water Solubility | 2.81e+01 g/l |
| logP | 0.19 |
| logS | -0.63 |
| pKa (Strongest Acidic) | 4.68 |
| pKa (Strongest Basic) | Not Available |
| Hydrogen Acceptor Count | 2 |
| Hydrogen Donor Count | 1 |
| Polar Surface Area | 37.3 Ų |
| Rotatable Bond Count | 3 |
| Physiological Charge | -1 |
| Formal Charge | 0 |
| Refractivity | 29.72 m³·mol⁻¹ |
| Polarizability | 12.22 |