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Molecule
(Βr)-Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]Benzenepentanoic Acid
CAS: 218608-83-4 · C16H23NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 218608-83-4
- Molecular Formula
- C16H23NO4
- Molecular Mass
- 293.36 g/mol
Identifiers
CAS Registry Number
218608-83-4
SMILES
CC(C)(C)OC(O)=N[C@H](CCc1ccccc1)CC(=O)O
InChI Key
MYWZFJXOLAXENE-CYBMUJFWSA-N
InChI
InChI=1S/C16H23NO4/c1-16(2,3)21-15(20)17-13(11-14(18)19)10-9-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,17,20)(H,18,19)/t13-/m1/s1
Names and Synonyms
- (Βr)-Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]Benzenepentanoic Acid Synonym
- Benzenepentanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-, (βR)- Synonym
- (βR)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]benzenepentanoic acid Synonym
- (3R)-3-[[(tert-Butoxy)carbonyl]amino]-5-phenylpentanoic acid Synonym
- (R)-3-((tert-Butoxycarbonyl)amino)-5-phenylpentanoicacid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 293.36 g/mol | CAS Common Chemistry |
| 293.363 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(CC(=O)O)CCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H23NO4/c1-16(2,3)21-15(20)17-13(11-14(18)19)10-9-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,17,20)(H,18,19)/t13-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MYWZFJXOLAXENE-CYBMUJFWSA-N | CAS Common Chemistry |
| Name | (βR)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]benzenepentanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 3.191600000000001 | RDKit |
| 3.1916 | RDKit | |
| 3.05 | chempirical lib | |
| Molar Refractivity | 81.70560000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 293.162708216 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
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| 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.
External Resources
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MW = 293.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H23NO4.
(Βs)-Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]Benzenepentanoic Acid
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Benzenebutanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-2-methyl-, (βR)-
CAS 269398-80-3
Benzenebutanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-2-methyl-, (βS)-
CAS 270062-90-3
Benzenebutanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-3-methyl-, (βS)-
CAS 270062-93-6
Benzenebutanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-4-methyl-, (βS)-
CAS 270062-96-9
