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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
Names and Synonyms:
Tert-Butoxycarbonyl-L-Asparagine
L-Asparagine, N2-[(1,1-dimethylethoxy)carbonyl]-
Asparagine, N2-carboxy-, N2-tert-butyl ester, L-
N2-[(1,1-Dimethylethoxy)carbonyl]-L-asparagine
tert-Butoxycarbonyl-L-asparagine
tert-Butyloxycarbonyl-L-asparagine
Nα-tert-Butoxycarbonyl-L-asparagine
N2-tert-Butoxycarbonyl-L-asparagine
N-(tert-Butoxycarbonyl)-L-asparagine
BOC-Asparagine
BOC-L-asparagine
Nα-(tert-Butoxycarbonyl)asparagine
(2S)-2-((tert-Butoxycarbonyl)amino)-3-carbamoylpropanoic acid
N-Boc-L-asparagine
NSC 154980
(S)-4-Amino-2-[(tert-butoxycarbonyl)amino]-4-oxobutanoic acid
Boc-L-Asn-OH
(2S)-2-[[(tert-Butoxy)carbonyl]amino]-3-carbamoylpropanoic acid
(2S)-4-Amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
Identifiers:
SMILES:
CC(C)(C)OC(O)=N[C@@H](CC(=N)O)C(=O)O
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
Key Properties
Melting Point
182 °C @ Solvent: Chloroform, Ligroine
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.24 g/mol | CAS Common Chemistry |
| 232.236 g/mol | RDKit | |
| 232.105921612 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 |
| LogP | 1.0940699999999999 | RDKit |
| Molar Refractivity | 57.29810000000002 | RDKit |
