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Molecule
Α-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-4-Hydroxybenzeneacetic Acid
CAS: 53249-34-6 · C13H17NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53249-34-6
- Molecular Formula
- C13H17NO5
- Molecular Mass
- 267.28 g/mol
Identifiers
CAS Registry Number
53249-34-6
SMILES
CC(C)(C)OC(O)=NC(C(=O)O)c1ccc(O)cc1
InChI Key
LRWJRIFKJPPAPM-UHFFFAOYSA-N
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)
Names and Synonyms
- Α-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-4-Hydroxybenzeneacetic Acid Synonym
- Benzeneacetic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-4-hydroxy- Synonym
- α-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-hydroxybenzeneacetic acid Synonym
- N-(tert-Butoxycarbonyl)-p-hydroxyphenylglycine Synonym
- N-(tert-Butyloxycarbonyl)-4-hydroxyphenylglycine Synonym
- 2-(tert-Butoxycarbonylamino)-2-(4-hydroxyphenyl)acetic acid Synonym
- 2-((tert-Butoxycarbonyl)amino)-2-(4-hydroxyphenyl)aceticacid Synonym
- 2-[[(tert-Butoxy)carbonyl]amino]-2-(4-hydroxyphenyl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 267.28 g/mol | CAS Common Chemistry |
| 267.281 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 |
| 99.35 Ų | RDKit | |
| LogP | 2.247 | RDKit |
| Molar Refractivity | 69.38540000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 267.11067264400003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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.
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MW = 267.28 g/mol. Edit any field — others recompute live.
