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Molecule
Alanyl-Glutamine
CAS: 39537-23-0 · C8H15N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 39537-23-0
- Molecular Formula
- C8H15N3O4
- Molecular Mass
- 217.23 g/mol
Identifiers
CAS Registry Number
39537-23-0
SMILES
C[C@H](N)C(O)=N[C@@H](CCC(=N)O)C(=O)O
InChI Key
HJCMDXDYPOUFDY-WHFBIAKZSA-N
InChI
InChI=1S/C8H15N3O4/c1-4(9)7(13)11-5(8(14)15)2-3-6(10)12/h4-5H,2-3,9H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/t4-,5-/m0/s1
Names and Synonyms
- Alanyl-Glutamine Synonym
- L-Glutamine, L-alanyl- Synonym
- L-Glutamine, N2-L-alanyl- Synonym
- Glutamine, N2-L-alanyl- Synonym
- L-Alanyl-L-glutamine Synonym
- Dipeptiven Synonym
- Dipeptamin Synonym
- L-Ala-L-Gln Synonym
- 72: PN: US20070066537 PAGE: 17 claimed protein Synonym
- GlutaMAX Synonym
- Glutamax I Synonym
- Alanyl-glutamine Synonym
- 96: PN: WO2011146121 PAGE: 115 claimed sequence Synonym
- Sustamine Synonym
- 63: PN: WO2020097235 SEQID: 292 claimed protein Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.23 g/mol | CAS Common Chemistry |
| 217.225 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Alanyl-glutamine | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(NC(=O)C(N)C)CCC(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H15N3O4/c1-4(9)7(13)11-5(8(14)15)2-3-6(10)12/h4-5H,2-3,9H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/t4-,5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HJCMDXDYPOUFDY-WHFBIAKZSA-N | CAS Common Chemistry |
| Melting Point | 204-205 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | L-Alanyl-L-glutamine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 139.99 Ų | RDKit |
| 128.14 Ų | chempirical lib | |
| LogP | 0.058770000000000544 | RDKit |
| 0.0588 | RDKit | |
| Molar Refractivity | 54.72650000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 217.10625596 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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MW = 217.23 g/mol. Edit any field — others recompute live.
