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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
Names and Synonyms:
N2-[(Phenylmethoxy)Carbonyl]-L-Glutamine
L-Glutamine, N2-[(phenylmethoxy)carbonyl]-
Glutamine, N2-carboxy-, N2-benzyl ester, L-
Glutamine, N2-carboxy-, N-benzyl ester
N2-[(Phenylmethoxy)carbonyl]-L-glutamine
Carbobenzoxy-L-glutamine
Benzyloxycarbonyl-L-glutamine
Nα-Benzyloxycarbonyl-L-glutamine
N2-Carbobenzoxy-L-glutamine
N-Carbobenzoxy-L-glutamine
N-(Benzyloxycarbonyl)-L-glutamine
N2-Benzyloxycarbonyl-L-glutamine
N2-Benzoxycarbonyl-L-glutamine
NSC 186903
Cbz-L-glutamine
(2S)-5-Amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
(2S)-2-[[(Benzyloxy)carbonyl]amino]-4-carbamoylbutanoic acid
Identifiers:
SMILES:
N=C(O)CC[C@H](N=C(O)OCc1ccccc1)C(=O)O
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
Key Properties
Melting Point
136-137 °C
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 | 280.28 g/mol | CAS Common Chemistry |
| 280.28000000000003 g/mol | RDKit | |
| 280.105921612 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 |
| LogP | 1.8858700000000002 | RDKit |
| Molar Refractivity | 72.30810000000002 | RDKit |
