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Molecule
D-Alanyl-D-Alanine
CAS: 923-16-0 · C6H12N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 923-16-0
- Molecular Formula
- C6H12N2O3
- Molecular Mass
- 160.17 g/mol
Identifiers
CAS Registry Number
923-16-0
SMILES
C[C@@H](N)C(O)=N[C@H](C)C(=O)O
InChI Key
DEFJQIDDEAULHB-QWWZWVQMSA-N
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
Names and Synonyms
- D-Alanyl-D-Alanine Synonym
- D-Alanine, D-alanyl- Synonym
- Alanine, N-D-alanyl-, D- Synonym
- D-Alanine, N-D-alanyl- Synonym
- D-Alanyl-D-alanine Synonym
- H-D-Ala-D-Ala-OH Synonym
- N-[D-Alaninyl]-D-alanine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.17 g/mol | CAS Common Chemistry |
| 160.17299999999997 g/mol | RDKit | |
| 160.173 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 |
| 95.91 Ų | RDKit | |
| LogP | -0.2368000000000004 | RDKit |
| -0.2368 | RDKit | |
| Molar Refractivity | 40.81099999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 160.084792244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 160.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12N2O3.
