(3S)-3-Benzyloxycarbonylamino-4-hydroxy-5-(2,3,5,6-tetrafluoro-phenoxy)-pentanoic acid tert-butyl ester
Basic information
- CAS
254750-84-0- Standard SMILES
CC(C)(C)OC(=O)C[C@H](NC(=O)OCc1ccccc1)C(O)COc1c(F)c(F)cc(F)c1F- InChIKey
BNLFOQSECUZFFH-BHWOMJMDSA-N- Molecular formula
- C23H25F4NO6
- Average molar mass
- 487.4 g/mol
- Monoisotopic mass
- 487.16180017
Names & identifiers
- Preferred name
- (3S)-3-Benzyloxycarbonylamino-4-hydroxy-5-(2,3,5,6-tetrafluoro-phenoxy)-pentanoic acid tert-butyl ester
- IUPAC
- tert-butyl (3S)-4-hydroxy-3-(phenylmethoxycarbonylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
- English name
- tert-butyl (3S)-3-(((benzyloxy)carbonyl)amino)-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
- Molecular formula
- C23H25F4NO6
- Molecular weight
- 487.44
Names & synonyms
SCHEMBL79910BNLFOQSECUZFFH-BHWOMJMDSA-NDTXSID701104866(3S)-3-Benzyloxycarbonylamino-4-hydroxy-5-(2,3,5,6-tetrafluoro-phenoxy)-pentanoic acid tert-butyl ester254750-84-01,1-Dimethylethyl (4I(3/4))-2,3-dideoxy-3-[[(phenylmethoxy)carbonyl]amino]-5-O-(2,3,5,6-tetrafluorophenyl)-D-glycero-pentonatetert-butyl (3S)-3-(((benzyloxy)carbonyl)amino)-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
Database identifiers
- CAS
254750-84-0- PubChem CID
- 57725378
- DTXSID
DTXSID701104866
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 94.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 12
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 644
Physicochemical properties
- Boiling point
- 587.723 · 587.723±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.317 · 1.317±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 11.177 · 11.177±0.46(predicted)
Related reactions
4 records
Compound notes
Loading…