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Molecule
3-Bromo-N-[(1,1-Dimethylethoxy)Carbonyl]-D-Phenylalanine
CAS: 261360-77-4 · C14H18BrNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 261360-77-4
- Molecular Formula
- C14H18BrNO4
- Molecular Mass
- 344.21 g/mol
Identifiers
CAS Registry Number
261360-77-4
SMILES
CC(C)(C)OC(O)=N[C@H](Cc1cccc(Br)c1)C(=O)O
InChI Key
FBUDYESOPLBQIR-LLVKDONJSA-N
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
Names and Synonyms
- 3-Bromo-N-[(1,1-Dimethylethoxy)Carbonyl]-D-Phenylalanine Synonym
- D-Phenylalanine, 3-bromo-N-[(1,1-dimethylethoxy)carbonyl]- Synonym
- 3-Bromo-N-[(1,1-dimethylethoxy)carbonyl]-D-phenylalanine Synonym
- N-(tert-Butoxycarbonyl)-D-3-bromophenylalanine Synonym
- (R)-2-(tert-Butoxycarbonyl)amino-3-(3-bromophenyl)propanoic acid Synonym
- (R)-N-Boc-3-BromophenyLalanine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 344.21 g/mol | CAS Common Chemistry |
| 344.20500000000004 g/mol | RDKit | |
| 344.205 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CC=1C=CC=C(Br)C1 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=FBUDYESOPLBQIR-LLVKDONJSA-N | CAS Common Chemistry |
| Name | 3-Bromo-N-[(1,1-dimethylethoxy)carbonyl]-D-phenylalanine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 3.1739000000000015 | RDKit |
| 3.1739 | RDKit | |
| 3.03 | chempirical lib | |
| Molar Refractivity | 80.17160000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 343.04192015599995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 344.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H18BrNO4.
