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(Βs)-Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-2-Methylbenzenebutanoic Acid
CAS: 270062-90-3 | C16H23NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
270062-90-3
Molecular Formula:
C16H23NO4
Molecular Mass:
293.36 g/mol
Names and Synonyms:
(Βs)-Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-2-Methylbenzenebutanoic Acid
Benzenebutanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-2-methyl-, (βS)-
(βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-methylbenzenebutanoic acid
Identifiers:
SMILES:
Cc1ccccc1C[C@@H](CC(=O)O)N=C(O)OC(C)(C)C
InChI:
InChI=1S/C16H23NO4/c1-11-7-5-6-8-12(11)9-13(10-14(18)19)17-15(20)21-16(2,3)4/h5-8,13H,9-10H2,1-4H3,(H,17,20)(H,18,19)/t13-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 293.36 g/mol | CAS Common Chemistry |
| 293.36300000000006 g/mol | RDKit | |
| 293.162708216 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(CC(=O)O)CC=1C=CC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C16H23NO4/c1-11-7-5-6-8-12(11)9-13(10-14(18)19)17-15(20)21-16(2,3)4/h5-8,13H,9-10H2,1-4H3,(H,17,20)(H,18,19)/t13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=USTHBHOCUVYEFP-ZDUSSCGKSA-N | CAS Common Chemistry |
| Name | (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-methylbenzenebutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 21 | 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 | 3.1099200000000016 | RDKit |
| Molar Refractivity | 81.82560000000005 | RDKit |
