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Molecule
N-Benzoyl-Dl-Leucine
CAS: 17966-67-5 · C13H17NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17966-67-5
- Molecular Formula
- C13H17NO3
- Molecular Mass
- 235.28 g/mol
Identifiers
CAS Registry Number
17966-67-5
SMILES
CC(C)CC(N=C(O)c1ccccc1)C(=O)O
InChI Key
POLGZPYHEPOBFG-UHFFFAOYSA-N
InChI
InChI=1S/C13H17NO3/c1-9(2)8-11(13(16)17)14-12(15)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,15)(H,16,17)
Names and Synonyms
- N-Benzoyl-Dl-Leucine Synonym
- Leucine, N-benzoyl- Synonym
- Leucine, N-benzoyl-, DL- Synonym
- DL-Leucine, N-benzoyl- Synonym
- N-Benzoylleucine Synonym
- N-Benzoyl-DL-leucine Synonym
- Benzoyl-DL-leucine Synonym
- DL-N-Benzoylleucine Synonym
- DL-Bz-Leucine Synonym
- NSC 164029 Synonym
- 2-Benzamido-4-methylpentanoicacid Synonym
- 2-Benzoylamino-4-methyl-pentanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| InChI Key | InChIKey=POLGZPYHEPOBFG-UHFFFAOYSA-N | CAS Common Chemistry |
| Molecular Mass | 235.28 g/mol | CAS Common Chemistry |
| 235.28300000000002 g/mol | RDKit | |
| 235.283 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(=O)C=1C=CC=CC1)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H17NO3/c1-9(2)8-11(13(16)17)14-12(15)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,15)(H,16,17) | CAS Common Chemistry |
| Melting Point | 135-137 °C @ Solvent: Water | CAS Common Chemistry |
| Name | N-Benzoyl-DL-leucine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 2.4905 | RDKit |
| Molar Refractivity | 66.48660000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 235.120843404 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 235.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H17NO3.
