Basic information
- Standard SMILES
COC(=O)[C@@H](N)Cc1ccc(C2CC(=O)NS2(=O)=O)c(Br)c1.O=C(O)C(F)(F)F- InChIKey
MIWILVFRRPVYHI-JMFXEUCVSA-N- Molecular formula
- C15H16BrF3N2O7S
- Average molar mass
- 505.3 g/mol
Names & identifiers
- Preferred name
- Methyl (2S)-2-amino-3-[3-bromo-4-(1,1-dioxido-3-oxoisothiazolidin-5-yl)phenyl]-propanoate Trifluoroacetate
- IUPAC
- methyl (2S)-2-amino-3-[3-bromo-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propanoate;2,2,2-trifluoroacetic acid
Names & synonyms
Methyl (2S)-2-amino-3-[3-bromo-4-(1,1-dioxido-3-oxoisothiazolidin-5-yl)phenyl]-propanoate TrifluoroacetateMethyl (2S)-2-amino-3-[3-bromo-4-(1,1-dioxido-3-oxoisothiazolidin-5-yl)-phenyl]-propanoate trifluoroacetate
Database identifiers
- PubChem CID
- 11670631
Properties
Computed structural properties
- Topological polar surface area
- 161 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 631
Related reactions
3 records
Compound notes
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