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Molecule
Glycyl-L-Glutamine
CAS: 13115-71-4 · C7H13N3O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13115-71-4
- Molecular Formula
- C7H13N3O4
- Molecular Mass
- 203.20 g/mol
Identifiers
CAS Registry Number
13115-71-4
SMILES
N=C(O)CC[C@H](N=C(O)CN)C(=O)O
InChI Key
PNMUAGGSDZXTHX-BYPYZUCNSA-N
InChI
InChI=1S/C7H13N3O4/c8-3-6(12)10-4(7(13)14)1-2-5(9)11/h4H,1-3,8H2,(H2,9,11)(H,10,12)(H,13,14)/t4-/m0/s1
Names and Synonyms
- Glycyl-L-Glutamine Common Name
- (S)-5-Amino-2-(2-aminoacetamido)-5-oxopentanoic acid Synonym
- L-Glutamine, glycyl- Synonym
- Glutamine, N2-glycyl-, L- Synonym
- L-Glutamine, N2-glycyl- Synonym
- Glycyl-L-glutamine Synonym
- 105: PN: EP2161028 PAGE: 10 claimed protein Synonym
- 101: PN: WO2011146121 PAGE: 115 claimed sequence Synonym
- 143: PN: US20130123467 SEQID: 172 claimed protein Synonym
- (2S)-2-(2-Aminoacetamido)-4-carbamoylbutanoic acid Synonym
- (2S)-5-Amino-2-[(2-azaniumylacetyl)amino]-5-oxopentanoate Synonym
- 23: PN: WO2020009548 SEQID: 23 claimed protein Synonym
- 15: PN: WO2021055880 SEQID: 16 claimed protein Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.20 g/mol | CAS Common Chemistry |
| 203.19799999999998 g/mol | RDKit | |
| 203.198 g/mol | RDKit | |
| Canonical SMILES | O=C(N)CCC(NC(=O)CN)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H13N3O4/c8-3-6(12)10-4(7(13)14)1-2-5(9)11/h4H,1-3,8H2,(H2,9,11)(H,10,12)(H,13,14)/t4-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PNMUAGGSDZXTHX-BYPYZUCNSA-N | CAS Common Chemistry |
| Melting Point | 202-203 °C | CAS Common Chemistry |
| Name | Glycyl-L-glutamine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 139.98999999999998 Ų | RDKit |
| 139.99 Ų | RDKit | |
| 128.14 Ų | chempirical lib | |
| LogP | -0.32973000000000013 | RDKit |
| -0.3297 | RDKit | |
| Molar Refractivity | 50.1315 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 203.090605896 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
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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.
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MW = 203.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H13N3O4.
