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Dl-Alanyl-Dl-Alanine
CAS: 2867-20-1 | C6H12N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2867-20-1
Molecular Formula:
C6H12N2O3
Molecular Mass:
160.17 g/mol
Names and Synonyms:
Dl-Alanyl-Dl-Alanine
Alanine, alanyl-
Alanine, N-DL-alanyl-, DL-
Alanine, N-alanyl-
Alanylalanine
DL-Alanyl-DL-alanine
DL-α-Alanine-DL-α-alanine
N-DL-Alanyl-DL-alanine
DL-α-Alanyl-DL-α-alanine
NSC 89654
2-(2-Aminopropanamido)propanoic acid
2-(2-Aminopropanoylamino)propanoic acid
Identifiers:
SMILES:
CC(N)C(O)=NC(C)C(=O)O
InChI:
InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)
Key Properties
Melting Point
265 °C @ Solvent: Water, Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.17 g/mol | CAS Common Chemistry |
| 160.17299999999997 g/mol | RDKit | |
| 160.084792244 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(=O)C(N)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=DEFJQIDDEAULHB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 265 °C @ Solvent: Water, Ethanol | CAS Common Chemistry |
| Name | DL-Alanyl-DL-alanine | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 |
| LogP | -0.2368000000000004 | RDKit |
| Molar Refractivity | 40.81099999999999 | RDKit |
