Boc-3-bromo-D-phenylalanine
Basic information
- CAS
261360-77-4- Standard SMILES
CC(C)(C)OC(=O)N[C@H](Cc1cccc(Br)c1)C(=O)O- InChIKey
FBUDYESOPLBQIR-LLVKDONJSA-N- Molecular formula
- C14H18BrNO4
- Average molar mass
- 344.2 g/mol
- Monoisotopic mass
- 343.04192016
Names & identifiers
- Preferred name
- Boc-3-bromo-D-phenylalanine
- IUPAC
- (2R)-3-(3-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
- English name
- (R)-N-Boc-3-Bromophenylalanine
- Molecular formula
- C14H18BrNO4
- Molecular weight
- 344.2
Names & synonyms
261360-77-4Boc-3-bromo-D-phenylalanine(R)-3-(3-Bromophenyl)-2-((tert-butoxycarbonyl)amino)propanoic acid(r)-n-boc-3-bromophenylalanineMFCD01317704D-Phenylalanine, 3-bromo-N-[(1,1-dimethylethoxy)carbonyl]-(2R)-3-(3-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acidBoc-D-3-Bromophenylalanine3-bromo-N-[(1,1-dimethylethoxy)carbonyl]-D-phenylalanineN-Boc-3-bromo-D-phenylalanineBoc-D-3-BromopheBOC-D-PHE(3-BR)-OH
Show more names
Boc-D-3-Br-pheBoc-D-3-Br-Phe-OHBOC-M-BROMO-D-PHE-OHN-Boc-3-Bromophenylalanine
Lifitegrast Impurity 55SCHEMBL3553426SCHEMBL30655726DTXSID00426509FBUDYESOPLBQIR-LLVKDONJSA-NHY-Z0790ZB0966AKOS015836546
Database identifiers
- CAS
261360-77-4- PubChem CID
- 7006629
- DTXSID
DTXSID00426509
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 75.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 354
Physicochemical properties
- Boiling point
- 475.3 · 475.3±40.0 °C(Predicted)
- Density
- 1.5311 · 1.5311 (rough estimate)
- refractive index
- 1.65 · 1.6500 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- form
- Powder
- pka
- 3.81 · 3.81±0.10(Predicted)
- color
- White
- InChI
- InChI=1S/C14H18BrNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-5-4-6-10(15)7-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1
- InChIKey
- FBUDYESOPLBQIR-LLVKDONJSA-N
- SMILES
- C(O)(=O)[C@@H](CC1=CC=CC(Br)=C1)NC(OC(C)(C)C)=O
- CAS DataBase Reference
- 261360 · 261360-77-4(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
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
- hs_code
- 2924297099
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses(R)-3-(3-Bromophenyl)-2-((tert-butoxycarbonyl)amino)propanoic acid is a phenylalanine derivative[1].
Suppliers
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Related reactions
2 records
Compound notes
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