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(Βs)-3-Cyano-Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]Benzenebutanoic Acid
CAS: 270065-86-6 | C16H20N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
270065-86-6
Molecular Formula:
C16H20N2O4
Molecular Mass:
304.35 g/mol
Names and Synonyms:
(Βs)-3-Cyano-Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]Benzenebutanoic Acid
(βS)-3-Cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid
Benzenebutanoic acid, 3-cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]-, (βS)-
Identifiers:
SMILES:
CC(C)(C)OC(O)=N[C@H](CC(=O)O)Cc1cccc(C#N)c1
InChI:
InChI=1S/C16H20N2O4/c1-16(2,3)22-15(21)18-13(9-14(19)20)8-11-5-4-6-12(7-11)10-17/h4-7,13H,8-9H2,1-3H3,(H,18,21)(H,19,20)/t13-/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 | 304.35 g/mol | CAS Common Chemistry |
| 304.346 g/mol | RDKit | |
| 304.14230712 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=CC(=C1)CC(NC(=O)OC(C)(C)C)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C16H20N2O4/c1-16(2,3)22-15(21)18-13(9-14(19)20)8-11-5-4-6-12(7-11)10-17/h4-7,13H,8-9H2,1-3H3,(H,18,21)(H,19,20)/t13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CYGNMSRSGBBZOE-ZDUSSCGKSA-N | CAS Common Chemistry |
| Name | (βS)-3-Cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenebutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 6 | chempirical lib | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| 8 | chempirical lib | |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 102.91 Ų | RDKit |
| 91.12 Ų | chempirical lib | |
| LogP | 2.6731800000000003 | RDKit |
| 2.6732 | RDKit | |
| 2.15 | chempirical lib | |
| Molar Refractivity | 81.80360000000005 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4375 | RDKit |
| 0.44 | chempirical lib |
Related Molecules
Other compounds with formula C16H20N2O4
Benzenebutanoic acid, 2-cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]-, (βR)-
CAS: 269726-80-9
Benzenebutanoic acid, 3-cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]-, (βR)-
CAS: 269726-83-2
Benzenebutanoic acid, 4-cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]-, (βR)-
CAS: 269726-86-5
Benzenebutanoic acid, 2-cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]-, (βS)-
CAS: 270065-83-3
Benzenebutanoic acid, 4-cyano-β-[[(1,1-dimethylethoxy)carbonyl]amino]-, (βS)-
CAS: 270065-89-9
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