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N-Benzoyl-Dl-Leucine
CAS: 17966-67-5 | C13H17NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17966-67-5
Molecular Formula:
C13H17NO3
Molecular Mass:
235.28 g/mol
Names and Synonyms:
N-Benzoyl-Dl-Leucine
Leucine, N-benzoyl-
Leucine, N-benzoyl-, DL-
DL-Leucine, N-benzoyl-
N-Benzoylleucine
N-Benzoyl-DL-leucine
Benzoyl-DL-leucine
DL-N-Benzoylleucine
DL-Bz-Leucine
NSC 164029
2-Benzamido-4-methylpentanoicacid
2-Benzoylamino-4-methyl-pentanoic acid
Identifiers:
SMILES:
CC(C)CC(N=C(O)c1ccccc1)C(=O)O
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)
Key Properties
Melting Point
135-137 °C @ Solvent: Water
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 |
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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 | 235.28 g/mol | CAS Common Chemistry |
| 235.28300000000002 g/mol | RDKit | |
| 235.120843404 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 |
| InChI Key | InChIKey=POLGZPYHEPOBFG-UHFFFAOYSA-N | 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 | RDKit |
