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L-Leucyl-L-Alanine
CAS: 7298-84-2 | C9H18N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7298-84-2
Molecular Formula:
C9H18N2O3
Molecular Mass:
202.25 g/mol
Names and Synonyms:
L-Leucyl-L-Alanine
68: PN: WO2020097235 SEQID: 297 claimed protein
52: PN: WO2021068040 SEQID: 67 claimed protein
L-Alanine, L-leucyl-
Alanine, N-L-leucyl-, L-
L-Alanine, N-L-leucyl-
Alanine, N-leucyl-
L-Leucyl-L-alanine
Leucylalanine
NSC 89180
1970: PN: EP2071334 SEQID: 2077 claimed protein
1970: PN: WO2009077864 SEQID: 2077 claimed protein
1: PN: US20090239809 SEQID: 1 claimed protein
90: PN: EP2161028 PAGE: 10 claimed protein
25: PN: WO2011146121 PAGE: 114 claimed sequence
104: PN: WO2013044298 SEQID: 131 unclaimed protein
109: PN: WO2014102104 SEQID: 208 claimed protein
109: PN: WO2014102101 SEQID: 409 claimed protein
149: PN: WO2014102103 TABLE: 1 claimed protein
128: PN: WO2014102100 TABLE: 1 claimed protein
Identifiers:
SMILES:
CC(C)C[C@H](N)C(O)=N[C@@H](C)C(=O)O
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
Key Properties
Melting Point
255-256 °C (decomp)
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 | 202.25 g/mol | CAS Common Chemistry |
| 202.254 g/mol | RDKit | |
| 202.131742436 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 |
| LogP | 0.7893999999999997 | RDKit |
| Molar Refractivity | 54.59200000000002 | RDKit |
