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Molecule
L-Leucyl-L-Alanine
CAS: 7298-84-2 · C9H18N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7298-84-2
- Molecular Formula
- C9H18N2O3
- Molecular Mass
- 202.25 g/mol
Identifiers
CAS Registry Number
7298-84-2
SMILES
CC(C)C[C@H](N)C(O)=N[C@@H](C)C(=O)O
InChI Key
HSQGMTRYSIHDAC-BQBZGAKWSA-N
InChI
InChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1
Names and Synonyms
- L-Leucyl-L-Alanine Synonym
- 68: PN: WO2020097235 SEQID: 297 claimed protein Synonym
- 52: PN: WO2021068040 SEQID: 67 claimed protein Synonym
- L-Alanine, L-leucyl- Synonym
- Alanine, N-L-leucyl-, L- Synonym
- L-Alanine, N-L-leucyl- Synonym
- Alanine, N-leucyl- Synonym
- L-Leucyl-L-alanine Synonym
- Leucylalanine Synonym
- NSC 89180 Synonym
- 1970: PN: EP2071334 SEQID: 2077 claimed protein Synonym
- 1970: PN: WO2009077864 SEQID: 2077 claimed protein Synonym
- 1: PN: US20090239809 SEQID: 1 claimed protein Synonym
- 90: PN: EP2161028 PAGE: 10 claimed protein Synonym
- 25: PN: WO2011146121 PAGE: 114 claimed sequence Synonym
- 104: PN: WO2013044298 SEQID: 131 unclaimed protein Synonym
- 109: PN: WO2014102104 SEQID: 208 claimed protein Synonym
- 109: PN: WO2014102101 SEQID: 409 claimed protein Synonym
- 149: PN: WO2014102103 TABLE: 1 claimed protein Synonym
- 128: PN: WO2014102100 TABLE: 1 claimed protein Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.25 g/mol | CAS Common Chemistry |
| 202.254 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(=O)C(N)CC(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HSQGMTRYSIHDAC-BQBZGAKWSA-N | CAS Common Chemistry |
| Melting Point | 255-256 °C (decomp) | CAS Common Chemistry |
| Name | L-Leucyl-L-alanine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 95.91000000000001 Ų | RDKit |
| 95.91 Ų | RDKit | |
| LogP | 0.7893999999999997 | RDKit |
| 0.7894 | RDKit | |
| Molar Refractivity | 54.59200000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 202.131742436 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.
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MW = 202.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H18N2O3.
