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Molecule
L-Leucyl-L-Leucine
CAS: 3303-31-9 · C12H24N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3303-31-9
- Molecular Formula
- C12H24N2O3
- Molecular Mass
- 244.33 g/mol
Identifiers
CAS Registry Number
3303-31-9
SMILES
CC(C)C[C@H](N=C(O)[C@@H](N)CC(C)C)C(=O)O
InChI Key
LCPYQJIKPJDLLB-UWVGGRQHSA-N
InChI
InChI=1S/C12H24N2O3/c1-7(2)5-9(13)11(15)14-10(12(16)17)6-8(3)4/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/t9-,10-/m0/s1
Names and Synonyms
- L-Leucyl-L-Leucine Common Name
- L-Leucine, L-leucyl- Synonym
- Leucine, N-L-leucyl-, L- Synonym
- L-Leucine, N-L-leucyl- Synonym
- Leucine, N-L-leucyl- Synonym
- L-Leucyl-L-leucine Synonym
- Leucylleucine Synonym
- NSC 89185 Synonym
- 456: PN: EP2071334 SEQID: 488 claimed protein Synonym
- 456: PN: WO2009077864 SEQID: 488 claimed protein Synonym
- 11: PN: US20090239809 SEQID: 11 claimed protein Synonym
- 38: PN: EP2161028 PAGE: 10 claimed protein Synonym
- 2: PN: CN101845080 PAGE: 2 claimed protein Synonym
- L-Leucinyl-L-leucine Synonym
- 21: PN: WO2014134509 SEQID: 21 claimed sequence Synonym
- 2: PN: CN110655554 PAGE: 2 claimed sequence Synonym
- 10: PN: WO2020097235 SEQID: 239 claimed protein Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.33 g/mol | CAS Common Chemistry |
| 244.33499999999995 g/mol | RDKit | |
| 244.335 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(=O)C(N)CC(C)C)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H24N2O3/c1-7(2)5-9(13)11(15)14-10(12(16)17)6-8(3)4/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/t9-,10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LCPYQJIKPJDLLB-UWVGGRQHSA-N | CAS Common Chemistry |
| Melting Point | 270 °C | CAS Common Chemistry |
| Name | L-Leucyl-L-leucine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 95.91000000000001 Ų | RDKit |
| 95.91 Ų | RDKit | |
| LogP | 1.8156000000000003 | RDKit |
| 1.8156 | RDKit | |
| Molar Refractivity | 68.37300000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 244.178692628 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.
External Resources
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MW = 244.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H24N2O3.
