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Molecule
N2-[(Phenylmethoxy)Carbonyl]-L-Glutamine
CAS: 2650-64-8 · C13H16N2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2650-64-8
- Molecular Formula
- C13H16N2O5
- Molecular Mass
- 280.28 g/mol
Identifiers
CAS Registry Number
2650-64-8
SMILES
N=C(O)CC[C@H](N=C(O)OCc1ccccc1)C(=O)O
InChI Key
JIMLDJNLXLMGLX-JTQLQIEISA-N
InChI
InChI=1S/C13H16N2O5/c14-11(16)7-6-10(12(17)18)15-13(19)20-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,19)(H,17,18)/t10-/m0/s1
Names and Synonyms
- N2-[(Phenylmethoxy)Carbonyl]-L-Glutamine Synonym
- L-Glutamine, N2-[(phenylmethoxy)carbonyl]- Synonym
- Glutamine, N2-carboxy-, N2-benzyl ester, L- Synonym
- Glutamine, N2-carboxy-, N-benzyl ester Synonym
- N2-[(Phenylmethoxy)carbonyl]-L-glutamine Synonym
- Carbobenzoxy-L-glutamine Synonym
- Benzyloxycarbonyl-L-glutamine Synonym
- Nα-Benzyloxycarbonyl-L-glutamine Synonym
- N2-Carbobenzoxy-L-glutamine Synonym
- N-Carbobenzoxy-L-glutamine Synonym
- N-(Benzyloxycarbonyl)-L-glutamine Synonym
- N2-Benzyloxycarbonyl-L-glutamine Synonym
- N2-Benzoxycarbonyl-L-glutamine Synonym
- NSC 186903 Synonym
- Cbz-L-glutamine Synonym
- (2S)-5-Amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid Synonym
- (2S)-2-[[(Benzyloxy)carbonyl]amino]-4-carbamoylbutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 280.28 g/mol | CAS Common Chemistry |
| 280.28000000000003 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)NC(C(=O)O)CCC(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C13H16N2O5/c14-11(16)7-6-10(12(17)18)15-13(19)20-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,19)(H,17,18)/t10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JIMLDJNLXLMGLX-JTQLQIEISA-N | CAS Common Chemistry |
| Melting Point | 136-137 °C | CAS Common Chemistry |
| Name | N2-[(Phenylmethoxy)carbonyl]-L-glutamine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 123.2 Ų | RDKit |
| 111.35 Ų | chempirical lib | |
| LogP | 1.8858700000000002 | RDKit |
| 1.8859 | RDKit | |
| Molar Refractivity | 72.30810000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 280.105921612 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 280.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H16N2O5.
