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Molecule
Dl-Alanyl-Dl-Leucine
CAS: 1999-42-4 · C9H18N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1999-42-4
- Molecular Formula
- C9H18N2O3
- Molecular Mass
- 202.25 g/mol
Identifiers
CAS Registry Number
1999-42-4
SMILES
CC(C)CC(N=C(O)C(C)N)C(=O)O
InChI Key
RDIKFPRVLJLMER-UHFFFAOYSA-N
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)
Names and Synonyms
- Dl-Alanyl-Dl-Leucine Common Name
- NSC 89664 Synonym
- Leucine, alanyl- Synonym
- Leucine, N-DL-alanyl-, DL- Synonym
- DL-Leucine, N-DL-alanyl- Synonym
- Alanylleucine Synonym
- DL-Alanyl-DL-leucine Synonym
- 2-(2-Aminopropanamido)-4-methylpentanoic acid Synonym
- 2-(2-Aminopropanoylamino)-4-methylpentanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.25 g/mol | CAS Common Chemistry |
| 202.25399999999996 g/mol | RDKit | |
| 202.254 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 |
| 95.91 Ų | RDKit | |
| LogP | 0.7894000000000001 | 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
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 202.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H18N2O3.
