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Dl-Alanyl-Dl-Leucine
CAS: 1999-42-4 | C9H18N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1999-42-4
Molecular Formula:
C9H18N2O3
Molecular Mass:
202.25 g/mol
Names and Synonyms:
Dl-Alanyl-Dl-Leucine
Leucine, alanyl-
Leucine, N-DL-alanyl-, DL-
DL-Leucine, N-DL-alanyl-
Alanylleucine
DL-Alanyl-DL-leucine
NSC 89664
2-(2-Aminopropanamido)-4-methylpentanoic acid
2-(2-Aminopropanoylamino)-4-methylpentanoic acid
Identifiers:
SMILES:
CC(C)CC(N=C(O)C(C)N)C(=O)O
InChI:
InChI=1S/C9H18N2O3/c1-5(2)4-7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)
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 |
| 202.25399999999996 g/mol | RDKit | |
| 202.131742436 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(=O)C(N)C)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H18N2O3/c1-5(2)4-7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=RDIKFPRVLJLMER-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | DL-Alanyl-DL-leucine | 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 | 0.7894000000000001 | RDKit |
| Molar Refractivity | 54.59200000000002 | RDKit |
