Basic information
- Standard SMILES
O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(OCCNc2ncccn2)cc1.O=C(O)C(F)(F)F- InChIKey
QCRFLNDWQGSNKE-FYZYNONXSA-N- Molecular formula
- C24H24F3N5O8S
- Average molar mass
- 599.5 g/mol
- Monoisotopic mass
- 599.1297684
Names & identifiers
- Preferred name
- 4-[2-(Pyrimidin-2-ylamino)ethyloxy]benzoyl-2(S)-phenylsulfonylamino-beta-alanine trifluoroacetate
- IUPAC
- (2S)-2-(benzenesulfonamido)-3-[[4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
Names & synonyms
4-[2-(Pyrimidin-2-ylamino)ethyloxy]benzoyl-2(S)-phenylsulfonylamino-beta-alanine trifluoroacetate
Database identifiers
- PubChem CID
- 86754336
Properties
Computed structural properties
- Topological polar surface area
- 205 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 12
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 825
Related reactions
1 records
Compound notes
Loading…