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Α-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-4-Hydroxybenzeneacetic Acid
CAS: 53249-34-6 | C13H17NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53249-34-6
Molecular Formula:
C13H17NO5
Molecular Mass:
267.28 g/mol
Names and Synonyms:
Α-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-4-Hydroxybenzeneacetic Acid
Benzeneacetic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-4-hydroxy-
α-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-hydroxybenzeneacetic acid
N-(tert-Butoxycarbonyl)-p-hydroxyphenylglycine
N-(tert-Butyloxycarbonyl)-4-hydroxyphenylglycine
2-(tert-Butoxycarbonylamino)-2-(4-hydroxyphenyl)acetic acid
2-((tert-Butoxycarbonyl)amino)-2-(4-hydroxyphenyl)aceticacid
2-[[(tert-Butoxy)carbonyl]amino]-2-(4-hydroxyphenyl)acetic acid
Identifiers:
SMILES:
CC(C)(C)OC(O)=NC(C(=O)O)c1ccc(O)cc1
InChI:
InChI=1S/C13H17NO5/c1-13(2,3)19-12(18)14-10(11(16)17)8-4-6-9(15)7-5-8/h4-7,10,15H,1-3H3,(H,14,18)(H,16,17)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
4
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 | 267.28 g/mol | CAS Common Chemistry |
| 267.281 g/mol | RDKit | |
| 267.11067264400003 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)C1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H17NO5/c1-13(2,3)19-12(18)14-10(11(16)17)8-4-6-9(15)7-5-8/h4-7,10,15H,1-3H3,(H,14,18)(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=LRWJRIFKJPPAPM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | α-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-hydroxybenzeneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 99.35000000000001 Ų | RDKit |
| LogP | 2.247 | RDKit |
| Molar Refractivity | 69.38540000000003 | RDKit |
