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Molecule
Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]Benzenepropanoic Acid
CAS: 14676-01-8 · C14H19NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14676-01-8
- Molecular Formula
- C14H19NO4
- Molecular Mass
- 265.31 g/mol
Identifiers
CAS Registry Number
14676-01-8
SMILES
CC(C)(C)OC(O)=NC(CC(=O)O)c1ccccc1
InChI Key
JTNQFJPZRTURSI-UHFFFAOYSA-N
InChI
InChI=1S/C14H19NO4/c1-14(2,3)19-13(18)15-11(9-12(16)17)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17)
Names and Synonyms
- Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]Benzenepropanoic Acid Synonym
- Benzenepropanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]- Synonym
- Hydrocinnamic acid, β-(carboxyamino)-, N-tert-butyl ester Synonym
- β-[[(1,1-Dimethylethoxy)carbonyl]amino]benzenepropanoic acid Synonym
- 3-[N-(tert-Butoxycarbonyl)amino]-3-phenylpropionic acid Synonym
- 3-Phenyl-3-[N-(tert-butoxycarbonyl)amino]propionic acid Synonym
- 3-[(tert-Butoxycarbonyl)amino]-3-phenylpropionic acid Synonym
- 3-[[[(1,1-Dimethylethyl)oxy]carbonyl]amino]-3-phenylpropanoic acid Synonym
- Boc-DL-β-phenylalanine Synonym
- β-[[(1,1-Dimethylethoxyl)carbonyl]amino]benzenepropanoic acid Synonym
- 3-((tert-Butoxycarbonyl)amino)-3-phenylpropanoicacid Synonym
- 3-[[(tert-Butoxy)carbonyl]amino]-3-phenylpropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 265.31 g/mol | CAS Common Chemistry |
| 265.30899999999997 g/mol | RDKit | |
| 265.309 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C=1C=CC=CC1)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C14H19NO4/c1-14(2,3)19-13(18)15-11(9-12(16)17)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=JTNQFJPZRTURSI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 143-145 °C | CAS Common Chemistry |
| Name | β-[[(1,1-Dimethylethoxy)carbonyl]amino]benzenepropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | 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 | 2.9315000000000015 | RDKit |
| 2.9315 | RDKit | |
| Molar Refractivity | 72.33760000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 265.131408088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
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MW = 265.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H19NO4.
