Basic information
- CAS
2227330-50-7- Standard SMILES
COC(=O)[C@@H]1CCCN1C(=O)[C@H](C)CS[C@H]1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@@H]1O- InChIKey
MCFZJUNJSIJZCS-AONBHQCYSA-N- Molecular formula
- C25H29NO9S
- Average molar mass
- 519.6 g/mol
- Monoisotopic mass
- 519.15630268
Names & identifiers
- Preferred name
- L-Proline, 1-[(2S)-3-[[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-4-yl]thio]-2-methyl-1-oxopropyl]-, methyl ester
- IUPAC
- methyl (2S)-1-[(2S)-3-[[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylate
Names & synonyms
DTXSID4011002912227330-50-7L-Proline, 1-[(2S)-3-[[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-4-yl]thio]-2-methyl-1-oxopropyl]-, methyl ester
Database identifiers
- CAS
2227330-50-7- PubChem CID
- 165366409
- DTXSID
DTXSID401100291
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 182 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 7
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 787
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…