N-[(1,1-Dimethylethoxy)carbonyl]-3-(trifluoromethyl)-D-phenylalanine
Basic information
- CAS
82317-82-6- Standard SMILES
CC(C)(C)OC(=O)N[C@H](Cc1cccc(C(F)(F)F)c1)C(=O)O- InChIKey
SHMWDGGGZHFFRC-LLVKDONJSA-N- Molecular formula
- C15H18F3NO4
- Average molar mass
- 333.3 g/mol
- Monoisotopic mass
- 333.11879272
Names & identifiers
- Preferred name
- N-[(1,1-Dimethylethoxy)carbonyl]-3-(trifluoromethyl)-D-phenylalanine
- IUPAC
- (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid
- English name
- BOC-D-3-Trifluoromethylphe
- Molecular formula
- C15H18F3NO4
- Molecular weight
- 333.3
Names & synonyms
82317-82-6N-[(1,1-Dimethylethoxy)carbonyl]-3-(trifluoromethyl)-D-phenylalanineN-((1,1-Dimethylethoxy)carbonyl)-3-(trifluoromethyl)-D-phenylalanineRefChem:359490Boc-D-Phe(3-CF3)-OHBoc-D-3-TrifluoromethylphenylalanineBoc-3-(trifluoromethyl)-D-phenylalanineBoc-3-Trifluoromethyl-D-Phenylalanine(R)-2-((tert-Butoxycarbonyl)amino)-3-(3-(trifluoromethyl)phenyl)propanoic acidMFCD00672525N-Boc-3-(trifluoromethyl)-D-phenylalanine(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid
Show more names
Boc-D-3-CF3-PheRARECHEM BK PT 0137BOC-D-PHE(M-CF3)-OHBOC-D-PHE(3-TRIFLUOROMETHYL)-OHFMOC-L-3-TRIFLUOROMETHYL-PHE-OHBoc-D-Phe(3-CF3)-OH >=98.0% (TLC)
BOC-D-3-TRIFLUOROMETHYLPHE(2R)-2-(tert-butoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acidSCHEMBL3556619SHMWDGGGZHFFRC-LLVKDONJSA-NDTXSID001160845AKOS025117413AC-9977CS-W014501
Database identifiers
- CAS
82317-82-6- PubChem CID
- 2736197
- DTXSID
DTXSID001160845
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 75.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 431
Physicochemical properties
- Melting point
- 135 · 135-138 °C
- Boiling point
- 423.2 · 423.2±45.0 °C(Predicted)
- Density
- 1.271 · 1.271±0.06 g/cm3(Predicted)
- storage temp.
- 2 · Sealed in dry,2-8°C
- pka
- 3.79 · 3.79±0.10(Predicted)
- Appearance
- White to off-white Solid
- CAS DataBase Reference
- 82317 · 82317-82-6(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
- Hazard Codes
- Xi
- WGK Germany
- 3 · 3
- Hazard Note
- Harmful/Irritant/Keep Cold
- HazardClass
- IRRITANT
- HS Code
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- hs_code
- 2924297099
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Harmful/Irritant/Keep Cold
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…