(2R)-2-amino-3-ethylsulfinylpropanoic acid
PubChem CID: 146416
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| Compound Synonyms | Ethiin, (2R)-2-amino-3-ethylsulfinylpropanoic acid, 17795-08-3, S-Ethylcysteine sulfoxide, L-Alanine, 3-(ethylsulfinyl)-, S-Ethyl-L-cysteine sulfoxide, 3-(Ethylsulfinyl)-L-alanine, 3-(Ethanesulfinyl)alanine, SCHEMBL1647018, DTXSID90939012, 2-azaniumyl-3-ethylsulfinylpropanoate, DB-326539 |
|---|---|
| Topological Polar Surface Area | 99.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 10.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 148.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R)-2-amino-3-ethylsulfinylpropanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | -4.0 |
| Molecular Formula | C5H11NO3S |
| Prediction Swissadme | 0.0 |
| Inchi Key | CSZTZFUEOCFFJH-YGVKFDHGSA-N |
| Fcsp3 | 0.8 |
| Logs | -0.665 |
| Rotatable Bond Count | 4.0 |
| Logd | -1.76 |
| Compound Name | (2R)-2-amino-3-ethylsulfinylpropanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 165.046 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 165.046 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 165.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.9007732000000004 |
| Inchi | InChI=1S/C5H11NO3S/c1-2-10(9)3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1 |
| Smiles | CCS(=O)C[C@@H](C(=O)O)N |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all