Back to Search
Molecule
Boc-L-Glutamine
CAS: 13726-85-7 · C10H18N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13726-85-7
- Molecular Formula
- C10H18N2O5
- Molecular Mass
- 246.26 g/mol
Identifiers
CAS Registry Number
13726-85-7
SMILES
CC(C)(C)OC(O)=N[C@@H](CCC(=N)O)C(=O)O
InChI Key
VVNYDCGZZSTUBC-LURJTMIESA-N
InChI
InChI=1S/C10H18N2O5/c1-10(2,3)17-9(16)12-6(8(14)15)4-5-7(11)13/h6H,4-5H2,1-3H3,(H2,11,13)(H,12,16)(H,14,15)/t6-/m0/s1
Names and Synonyms
- Boc-L-Glutamine Synonym
- L-Glutamine, N2-[(1,1-dimethylethoxy)carbonyl]- Synonym
- Glutamine, N2-carboxy-, N2-tert-butyl ester, L- Synonym
- Glutamine, N2-carboxy-, N-tert-butyl ester Synonym
- N2-[(1,1-Dimethylethoxy)carbonyl]-L-glutamine Synonym
- tert-Butoxycarbonyl-L-glutamine Synonym
- Nα-tert-Butoxycarbonyl-L-glutamine Synonym
- N2-tert-Butoxycarbonyl-L-glutamine Synonym
- N-(tert-Butoxycarbonyl)glutamine Synonym
- BOC-glutamine Synonym
- Nα-(tert-Butoxycarbonyl)glutamine Synonym
- N-(tert-Butoxycarbonyl)-L-glutamine Synonym
- BOC-L-glutamine Synonym
- NSC 334370 Synonym
- (S)-2-[(tert-Butoxycarbonyl)amino]-4-carbamoylbutanoic acid Synonym
- (S)-5-Amino-2-[(tert-butoxycarbonyl)amino]-5-oxopentanoic acid Synonym
- (2S)-5-Amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.26 g/mol | CAS Common Chemistry |
| 246.26299999999998 g/mol | RDKit | |
| 246.263 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CCC(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C10H18N2O5/c1-10(2,3)17-9(16)12-6(8(14)15)4-5-7(11)13/h6H,4-5H2,1-3H3,(H2,11,13)(H,12,16)(H,14,15)/t6-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VVNYDCGZZSTUBC-LURJTMIESA-N | CAS Common Chemistry |
| Melting Point | 48.0-49.8 °C | CAS Common Chemistry |
| Name | BOC-L-glutamine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 123.2 Ų | RDKit |
| 111.35 Ų | chempirical lib | |
| LogP | 1.4841700000000002 | RDKit |
| 1.4842 | RDKit | |
| Molar Refractivity | 61.91510000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7 | RDKit |
| Exact Mass | 246.121571676 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 246.26 g/mol. Edit any field — others recompute live.
