Back to Search
Molecule
Phenylacetylglutamine
CAS: 28047-15-6 · C13H16N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 28047-15-6
- Molecular Formula
- C13H16N2O4
- Molecular Mass
- 264.28 g/mol
Identifiers
CAS Registry Number
28047-15-6
SMILES
N=C(O)CC[C@H](N=C(O)Cc1ccccc1)C(=O)O
InChI Key
JFLIEFSWGNOPJJ-JTQLQIEISA-N
InChI
InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1
Names and Synonyms
- Phenylacetylglutamine Common Name
- L-Glutamine, N2-(2-phenylacetyl)- Synonym
- Glutamine, N2-(phenylacetyl)-, L- Synonym
- L-Glutamine, N2-(phenylacetyl)- Synonym
- N2-(2-Phenylacetyl)-L-glutamine Synonym
- Phenylacetylglutamine Synonym
- Phenylacetyl-L-glutamine Synonym
- N-Phenylacetylglutamine Synonym
- N2-(Phenylacetyl)-L-glutamine Synonym
- NSC 203800 Synonym
- (S)-5-Amino-5-oxo-2-(2-phenylacetamido)pentanoicacid Synonym
- (S)-5-Amino-5-oxo-2-(2-phenylacetamido)pentanoic acid Synonym
- (2S)-4-Carbamoyl-2-(2-phenylacetamido)butanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.28 g/mol | CAS Common Chemistry |
| 264.281 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phenylacetylglutamine | CAS Common Chemistry |
| Canonical SMILES | O=C(N)CCC(NC(=O)CC=1C=CC=CC1)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JFLIEFSWGNOPJJ-JTQLQIEISA-N | CAS Common Chemistry |
| Melting Point | 100 °C | CAS Common Chemistry |
| Name | Phenylacetylglutamine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 113.97000000000001 Ų | RDKit |
| 113.97 Ų | RDKit | |
| LogP | 1.9542700000000002 | RDKit |
| 1.9543 | RDKit | |
| Molar Refractivity | 71.22310000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 264.111006992 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 = 264.28 g/mol. Edit any field — others recompute live.
