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Molecule
N-2-Naphthalenyl-L-Glutamine
CAS: 14525-44-1 · C15H16N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14525-44-1
- Molecular Formula
- C15H16N2O3
- Molecular Mass
- 272.30 g/mol
Identifiers
CAS Registry Number
14525-44-1
SMILES
N[C@@H](CCC(O)=Nc1ccc2ccccc2c1)C(=O)O
InChI Key
XWCSDVVHAXLZNL-ZDUSSCGKSA-N
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
Names and Synonyms
- N-2-Naphthalenyl-L-Glutamine Synonym
- L-Glutamine, N-2-naphthalenyl- Synonym
- Glutamine, N-2-naphthyl-, L- Synonym
- N-2-Naphthalenyl-L-glutamine Synonym
- γ-L-Glutamyl-β-naphthylamide Synonym
- γ-Glutamyl-β-naphthylamide Synonym
- (2S)-2-Amino-5-(naphthalen-2-ylamino)-5-oxopentanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.30 g/mol | CAS Common Chemistry |
| 272.304 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 |
| 95.91 Ų | RDKit | |
| LogP | 2.6199000000000003 | RDKit |
| 2.6199 | RDKit | |
| Molar Refractivity | 78.51700000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 272.116092372 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 272.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H16N2O3.
