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(Βs)-Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-2-Naphthalenebutanoic Acid
CAS: 219297-11-7 | C19H23NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
219297-11-7
Molecular Formula:
C19H23NO4
Molecular Mass:
329.40 g/mol
Names and Synonyms:
(Βs)-Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-2-Naphthalenebutanoic Acid
2-Naphthalenebutanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-, (βS)-
(βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-naphthalenebutanoic acid
2-Naphthalenebutanoic acid β-[[(1,1-dimethylethoxy)carbonyl]amino]-, (βS)-
Identifiers:
SMILES:
CC(C)(C)OC(O)=N[C@H](CC(=O)O)Cc1ccc2ccccc2c1
InChI:
InChI=1S/C19H23NO4/c1-19(2,3)24-18(23)20-16(12-17(21)22)11-13-8-9-14-6-4-5-7-15(14)10-13/h4-10,16H,11-12H2,1-3H3,(H,20,23)(H,21,22)/t16-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
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 | 329.40 g/mol | CAS Common Chemistry |
| 329.396 g/mol | RDKit | |
| 329.162708216 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(CC(=O)O)CC=1C=CC=2C=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C19H23NO4/c1-19(2,3)24-18(23)20-16(12-17(21)22)11-13-8-9-14-6-4-5-7-15(14)10-13/h4-10,16H,11-12H2,1-3H3,(H,20,23)(H,21,22)/t16-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RKULNBHGHIPRGC-INIZCTEOSA-N | CAS Common Chemistry |
| Name | (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-naphthalenebutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 3.9547000000000017 | RDKit |
| Molar Refractivity | 94.59460000000006 | RDKit |
