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Molecule
Tert-Butoxycarbonyl-L-Asparagine
CAS: 7536-55-2 · C9H16N2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7536-55-2
- Molecular Formula
- C9H16N2O5
- Molecular Mass
- 232.24 g/mol
Identifiers
CAS Registry Number
7536-55-2
SMILES
CC(C)(C)OC(O)=N[C@@H](CC(=N)O)C(=O)O
InChI Key
FYYSQDHBALBGHX-YFKPBYRVSA-N
InChI
InChI=1S/C9H16N2O5/c1-9(2,3)16-8(15)11-5(7(13)14)4-6(10)12/h5H,4H2,1-3H3,(H2,10,12)(H,11,15)(H,13,14)/t5-/m0/s1
Names and Synonyms
- Tert-Butoxycarbonyl-L-Asparagine Common Name
- L-Asparagine, N2-[(1,1-dimethylethoxy)carbonyl]- Synonym
- Asparagine, N2-carboxy-, N2-tert-butyl ester, L- Synonym
- N2-[(1,1-Dimethylethoxy)carbonyl]-L-asparagine Synonym
- tert-Butoxycarbonyl-L-asparagine Synonym
- tert-Butyloxycarbonyl-L-asparagine Synonym
- Nα-tert-Butoxycarbonyl-L-asparagine Synonym
- N2-tert-Butoxycarbonyl-L-asparagine Synonym
- N-(tert-Butoxycarbonyl)-L-asparagine Synonym
- BOC-Asparagine Synonym
- BOC-L-asparagine Synonym
- Nα-(tert-Butoxycarbonyl)asparagine Synonym
- (2S)-2-((tert-Butoxycarbonyl)amino)-3-carbamoylpropanoic acid Synonym
- N-Boc-L-asparagine Synonym
- NSC 154980 Synonym
- (S)-4-Amino-2-[(tert-butoxycarbonyl)amino]-4-oxobutanoic acid Synonym
- Boc-L-Asn-OH Synonym
- (2S)-2-[[(tert-Butoxy)carbonyl]amino]-3-carbamoylpropanoic acid Synonym
- (2S)-4-Amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.24 g/mol | CAS Common Chemistry |
| 232.236 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CC(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C9H16N2O5/c1-9(2,3)16-8(15)11-5(7(13)14)4-6(10)12/h5H,4H2,1-3H3,(H2,10,12)(H,11,15)(H,13,14)/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FYYSQDHBALBGHX-YFKPBYRVSA-N | CAS Common Chemistry |
| Melting Point | 182 °C @ Solvent: Chloroform, Ligroine | CAS Common Chemistry |
| Name | tert-Butoxycarbonyl-L-asparagine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 123.2 Ų | RDKit |
| 111.35 Ų | chempirical lib | |
| LogP | 1.0940699999999999 | RDKit |
| 1.0941 | RDKit | |
| Molar Refractivity | 57.29810000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 232.105921612 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 232.24 g/mol. Edit any field — others recompute live.
