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Molecule
(Βs)-4-Bromo-Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]Benzenepropanoic Acid
CAS: 261165-06-4 · C14H18BrNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 261165-06-4
- Molecular Formula
- C14H18BrNO4
- Molecular Mass
- 344.21 g/mol
Identifiers
CAS Registry Number
261165-06-4
SMILES
CC(C)(C)OC(O)=N[C@@H](CC(=O)O)c1ccc(Br)cc1
InChI Key
ZAMLGGRVTAXBHI-NSHDSACASA-N
InChI
InChI=1S/C14H18BrNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
Names and Synonyms
- (Βs)-4-Bromo-Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]Benzenepropanoic Acid Synonym
- Benzenepropanoic acid, 4-bromo-β-[[(1,1-dimethylethoxy)carbonyl]amino]-, (βS)- Synonym
- (βS)-4-Bromo-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenepropanoic acid Synonym
- (S)-3-(4-Bromophenyl)-3-[(tert-butoxycarbonyl)amino]propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 344.21 g/mol | CAS Common Chemistry |
| 344.205 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C1=CC=C(Br)C=C1)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C14H18BrNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZAMLGGRVTAXBHI-NSHDSACASA-N | CAS Common Chemistry |
| Name | (βS)-4-Bromo-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenepropanoic acid | 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 | 3.6940000000000017 | RDKit |
| 3.694 | RDKit | |
| Molar Refractivity | 80.03760000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 343.041920156 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
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MW = 344.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H18BrNO4.
