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N-2-Naphthalenyl-L-Glutamine
CAS: 14525-44-1 | C15H16N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14525-44-1
Molecular Formula:
C15H16N2O3
Molecular Mass:
272.30 g/mol
Names and Synonyms:
N-2-Naphthalenyl-L-Glutamine
L-Glutamine, N-2-naphthalenyl-
Glutamine, N-2-naphthyl-, L-
N-2-Naphthalenyl-L-glutamine
γ-L-Glutamyl-β-naphthylamide
γ-Glutamyl-β-naphthylamide
(2S)-2-Amino-5-(naphthalen-2-ylamino)-5-oxopentanoic acid
Identifiers:
SMILES:
N[C@@H](CCC(O)=Nc1ccc2ccccc2c1)C(=O)O
InChI:
InChI=1S/C15H16N2O3/c16-13(15(19)20)7-8-14(18)17-12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13H,7-8,16H2,(H,17,18)(H,19,20)/t13-/m0/s1
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 | 272.30 g/mol | CAS Common Chemistry |
| 272.304 g/mol | RDKit | |
| 272.116092372 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CCC(=O)NC=1C=CC=2C=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H16N2O3/c16-13(15(19)20)7-8-14(18)17-12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13H,7-8,16H2,(H,17,18)(H,19,20)/t13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XWCSDVVHAXLZNL-ZDUSSCGKSA-N | CAS Common Chemistry |
| Name | N-2-Naphthalenyl-L-glutamine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 95.91000000000001 Ų | RDKit |
| LogP | 2.6199000000000003 | RDKit |
| Molar Refractivity | 78.51700000000004 | RDKit |
