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(Βs)-3,4-Dichloro-Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]Benzenebutanoic Acid
CAS: 270063-51-9 | C15H19Cl2NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
270063-51-9
Molecular Formula:
C15H19Cl2NO4
Molecular Mass:
348.23 g/mol
Names and Synonyms:
(Βs)-3,4-Dichloro-Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]Benzenebutanoic Acid
Benzenebutanoic acid, 3,4-dichloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]-, (βS)-
(βS)-3,4-Dichloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid
Identifiers:
SMILES:
CC(C)(C)OC(O)=N[C@H](CC(=O)O)Cc1ccc(Cl)c(Cl)c1
InChI:
InChI=1S/C15H19Cl2NO4/c1-15(2,3)22-14(21)18-10(8-13(19)20)6-9-4-5-11(16)12(17)7-9/h4-5,7,10H,6,8H2,1-3H3,(H,18,21)(H,19,20)/t10-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 348.23 g/mol | CAS Common Chemistry |
| 348.226 g/mol | RDKit | |
| 347.06911344800005 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(CC(=O)O)CC1=CC=C(Cl)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H19Cl2NO4/c1-15(2,3)22-14(21)18-10(8-13(19)20)6-9-4-5-11(16)12(17)7-9/h4-5,7,10H,6,8H2,1-3H3,(H,18,21)(H,19,20)/t10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WJEUUKADFJNOHW-JTQLQIEISA-N | CAS Common Chemistry |
| Name | (βS)-3,4-Dichloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 4.1083000000000025 | RDKit |
| Molar Refractivity | 87.10860000000005 | RDKit |
