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Molecule
(Βr)-Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-4-Methylbenzenepropanoic Acid
CAS: 479064-97-6 · C15H21NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 479064-97-6
- Molecular Formula
- C15H21NO4
- Molecular Mass
- 279.34 g/mol
Identifiers
CAS Registry Number
479064-97-6
SMILES
Cc1ccc([C@@H](CC(=O)O)N=C(O)OC(C)(C)C)cc1
InChI Key
MBWMIEZHOLGJBM-GFCCVEGCSA-N
InChI
InChI=1S/C15H21NO4/c1-10-5-7-11(8-6-10)12(9-13(17)18)16-14(19)20-15(2,3)4/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)/t12-/m1/s1
Names and Synonyms
- (Βr)-Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-4-Methylbenzenepropanoic Acid Synonym
- Benzenepropanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-4-methyl-, (βR)- Synonym
- (βR)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-methylbenzenepropanoic acid Synonym
- (R)-3-((tert-Butoxycarbonyl)amino)-3-(p-tolyl)propanoicacid Synonym
- (3R)-3-[[(tert-Butoxy)carbonyl]amino]-3-(4-methylphenyl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 279.34 g/mol | CAS Common Chemistry |
| 279.336 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C1=CC=C(C=C1)C)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C15H21NO4/c1-10-5-7-11(8-6-10)12(9-13(17)18)16-14(19)20-15(2,3)4/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)/t12-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MBWMIEZHOLGJBM-GFCCVEGCSA-N | CAS Common Chemistry |
| Name | (βR)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-methylbenzenepropanoic 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 | 3.2399200000000024 | RDKit |
| 3.2399 | RDKit | |
| Molar Refractivity | 77.07460000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4667 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 279.147058152 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 279.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
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(Βs)-Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-4-Methylbenzenepropanoic Acid
CAS 479064-96-5
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