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N-Benzoyl-Dl-Phenylalanine
CAS: 2901-76-0 | C16H15NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2901-76-0
Molecular Formula:
C16H15NO3
Molecular Mass:
269.30 g/mol
Names and Synonyms:
N-Benzoyl-Dl-Phenylalanine
2-Benzamido-3-phenylpropanoic acid
Phenylalanine, N-benzoyl-
DL-Phenylalanine, N-benzoyl-
Alanine, N-benzoyl-3-phenyl-, DL-
N-Benzoylphenylalanine
N-Benzoyl-DL-phenylalanine
DL-2-Benzamido-3-phenylpropionic acid
DL-N-Benzoylphenylalanine
DL-Bz-Phenylalanine
NSC 96354
2-Benzamido-3-phenylpropanoicacid
3-Phenyl-2-(phenylformamido)propanoic acid
Identifiers:
SMILES:
O=C(O)C(Cc1ccccc1)N=C(O)c1ccccc1
InChI:
InChI=1S/C16H15NO3/c18-15(13-9-5-2-6-10-13)17-14(16(19)20)11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,17,18)(H,19,20)
Key Properties
Melting Point
187 °C @ Solvent: Acetone
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 | 269.30 g/mol | CAS Common Chemistry |
| 269.3 g/mol | RDKit | |
| 269.10519334 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(=O)C=1C=CC=CC1)CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H15NO3/c18-15(13-9-5-2-6-10-13)17-14(16(19)20)11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,17,18)(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=NPKISZUVEBESJI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 187 °C @ Solvent: Acetone | CAS Common Chemistry |
| Name | N-Benzoyl-DL-phenylalanine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 2.687100000000001 | RDKit |
| Molar Refractivity | 77.17760000000004 | RDKit |
