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Molecule
Glycylglycine Hydrochloride
CAS: 13059-60-4 · C4H9ClN2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13059-60-4
- Molecular Formula
- C4H9ClN2O3
- Molecular Mass
- 168.58 g/mol
Identifiers
CAS Registry Number
13059-60-4
SMILES
Cl.NCC(O)=NCC(=O)O
InChI Key
YHBAZQDEMYQPJL-UHFFFAOYSA-N
InChI
InChI=1S/C4H8N2O3.ClH/c5-1-3(7)6-2-4(8)9;/h1-2,5H2,(H,6,7)(H,8,9);1H
Names and Synonyms
- Glycylglycine Hydrochloride Common Name
- Glycine, glycyl-, hydrochloride (1:1) Synonym
- Glycine, N-glycyl-, monohydrochloride Synonym
- Glycine, glycyl-, monohydrochloride Synonym
- Glycylglycine hydrochloride Synonym
- Glycylglycine monohydrochloride Synonym
- 2-(2-Aminoacetamido)acetic acid hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.58 g/mol | CAS Common Chemistry |
| 168.577 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(O)CNC(=O)CN | CAS Common Chemistry |
| InChI | InChI=1S/C4H8N2O3.ClH/c5-1-3(7)6-2-4(8)9;/h1-2,5H2,(H,6,7)(H,8,9);1H | CAS Common Chemistry |
| InChI Key | InChIKey=YHBAZQDEMYQPJL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Glycylglycine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 95.91000000000001 Ų | RDKit |
| 95.91 Ų | RDKit | |
| LogP | -0.5920000000000001 | RDKit |
| -0.592 | RDKit | |
| Molar Refractivity | 38.86900000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 168.030169828 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
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MW = 168.58 g/mol. Edit any field — others recompute live.
