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Molecule
L-Alanyl-L-Alanine
CAS: 1948-31-8 · C6H12N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1948-31-8
- Molecular Formula
- C6H12N2O3
- Molecular Mass
- 160.17 g/mol
Identifiers
CAS Registry Number
1948-31-8
SMILES
C[C@H](N)C(O)=N[C@@H](C)C(=O)O
InChI Key
DEFJQIDDEAULHB-IMJSIDKUSA-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-/m0/s1
Names and Synonyms
- L-Alanyl-L-Alanine Common Name
- L-Alanine, L-alanyl- Synonym
- Alanine, N-L-alanyl-, L- Synonym
- L-Alanine, N-L-alanyl- Synonym
- L-Alanyl-L-alanine Synonym
- Dialanine Synonym
- α-Alanylalanine Synonym
- Di-L-alanine Synonym
- NSC 89598 Synonym
- 124: PN: WO2006024694 SEQID: 124 claimed protein Synonym
- 18: PN: US20100215657 SEQID: 18 claimed protein Synonym
- 73: PN: US20110195077 SEQID: 18 claimed sequence Synonym
- 14: PN: WO2014063098 TABLE: 5 claimed protein Synonym
- 11: PN: WO2011146121 PAGE: 113 claimed sequence Synonym
- 10: PN: WO2013027191 SEQID: 18 claimed sequence Synonym
- 109: PN: US20130123467 SEQID: 133 claimed protein Synonym
- 1: PN: WO2013168108 PAGE: 128 claimed sequence Synonym
- 9: PN: WO2014102104 SEQID: 108 claimed protein Synonym
- 9: PN: WO2014102101 SEQID: 309 claimed protein Synonym
- 49: PN: WO2014102103 TABLE: 1 claimed protein Synonym
- 28: PN: WO2014102100 TABLE: 1 claimed protein Synonym
- 8: PN: WO2016088059 SEQID: 18 claimed sequence Synonym
- 3: PN: WO2016096741 SEQID: 26 claimed protein Synonym
- DNA (synthetic CD8 antigen transmembrane domain) Synonym
- 25: PN: WO2018040537 SEQID: 43 claimed DNA Synonym
- 3: PN: JP2019112401 FIGURE: 3 claimed sequence Synonym
- 3: PN: WO2020009548 SEQID: 3 claimed protein 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-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DEFJQIDDEAULHB-IMJSIDKUSA-N | CAS Common Chemistry |
| Melting Point | 297 °C (decomp) | CAS Common Chemistry |
| Name | L-Alanyl-L-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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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.
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.
