3-({2-[(2-Ethyl-6-methylphenyl)(1-methoxy-2-propanyl)amino]-2-oxoethyl}sulfinyl)-2-(beta-D-glucopyranosyloxy)propanoic acid
Basic information
- Standard SMILES
CCc1cccc(C)c1N(C(=O)CS(=O)CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O)C(C)COC- InChIKey
NJETZMZLLHTYJN-LMSLKYLTSA-N- Molecular formula
- C24H37NO11S
- Average molar mass
- 547.6 g/mol
- Monoisotopic mass
- 547.20873217
Names & identifiers
- Preferred name
- 3-({2-[(2-Ethyl-6-methylphenyl)(1-methoxy-2-propanyl)amino]-2-oxoethyl}sulfinyl)-2-(beta-D-glucopyranosyloxy)propanoic acid
- IUPAC
- 3-[2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoethyl]sulfinyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
Names & synonyms
DTXSID1013542853-({2-[(2-Ethyl-6-methylphenyl)(1-methoxy-2-propanyl)amino]-2-oxoethyl}sulfinyl)-2-(beta-D-glucopyranosyloxy)propanoic acid
Database identifiers
- PubChem CID
- 177840802
- DTXSID
DTXSID101354285
Properties
Computed structural properties
- XLogP
- -0.7
- Topological polar surface area
- 203 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 13
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 771
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…