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D-Alanyl-D-Alanine
CAS: 923-16-0 | C6H12N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
923-16-0
Molecular Formula:
C6H12N2O3
Molecular Mass:
160.17 g/mol
Names and Synonyms:
D-Alanyl-D-Alanine
D-Alanine, D-alanyl-
Alanine, N-D-alanyl-, D-
D-Alanine, N-D-alanyl-
D-Alanyl-D-alanine
H-D-Ala-D-Ala-OH
N-[D-Alaninyl]-D-alanine
Identifiers:
SMILES:
C[C@@H](N)C(O)=N[C@H](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)/t3-,4-/m1/s1
Key Properties
Melting Point
120 °C
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)/t3-,4-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DEFJQIDDEAULHB-QWWZWVQMSA-N | CAS Common Chemistry |
| Melting Point | 120 °C | CAS Common Chemistry |
| Name | D-Alanyl-D-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 |
