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(Βs)-4-Bromo-Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]Benzenepropanoic Acid
CAS: 261165-06-4 | C14H18BrNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
261165-06-4
Molecular Formula:
C14H18BrNO4
Molecular Mass:
344.21 g/mol
Names and Synonyms:
(Βs)-4-Bromo-Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]Benzenepropanoic Acid
Benzenepropanoic acid, 4-bromo-β-[[(1,1-dimethylethoxy)carbonyl]amino]-, (βS)-
(βS)-4-Bromo-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenepropanoic acid
(S)-3-(4-Bromophenyl)-3-[(tert-butoxycarbonyl)amino]propanoic acid
Identifiers:
SMILES:
CC(C)(C)OC(O)=N[C@@H](CC(=O)O)c1ccc(Br)cc1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 344.21 g/mol | CAS Common Chemistry |
| 344.205 g/mol | RDKit | |
| 343.041920156 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 |
| Molar Refractivity | 80.03760000000005 | RDKit |
