Basic information
- CAS
56222-82-3- Standard SMILES
C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@H](C(=O)O)[C@@H](C)O)c(O)c2C(=O)O1- InChIKey
HSQLEXFXBXLMSY-VCGAMNKESA-N- Molecular formula
- C15H16ClNO7
- Average molar mass
- 357.74 g/mol
- Monoisotopic mass
- 357.0615295
Names & identifiers
- Preferred name
- N-((5-Chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl)threonine
- IUPAC
- (2S,3R)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-hydroxybutanoic acid
Names & synonyms
56222-82-3N-((5-Chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl)threonineL-Threonine, N-((5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)carbonyl)-, (R)-SCHEMBL29619810DTXSID80971648N-[(5-Chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl)(hydroxy)methylidene]threonineN-{[(3R)-5-Chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl](hydroxy)methylidene}-L-threonine
Database identifiers
- CAS
56222-82-3- PubChem CID
- 3043857
- DTXSID
DTXSID80971648
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 133 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 528
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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