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Molecule
Benzoyl-L-Phenylalanine
CAS: 2566-22-5 · C16H15NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2566-22-5
- Molecular Formula
- C16H15NO3
- Molecular Mass
- 269.30 g/mol
Identifiers
CAS Registry Number
2566-22-5
SMILES
O=C(O)[C@H](Cc1ccccc1)N=C(O)c1ccccc1
InChI Key
NPKISZUVEBESJI-AWEZNQCLSA-N
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)/t14-/m0/s1
Names and Synonyms
- Benzoyl-L-Phenylalanine Synonym
- L-Phenylalanine, N-benzoyl- Synonym
- Alanine, N-benzoyl-3-phenyl-, L- Synonym
- L-Alanine, N-benzoyl-3-phenyl- Synonym
- N-Benzoyl-L-phenylalanine Synonym
- N-Benzoylphenylalanine Synonym
- Benzoyl-L-phenylalanine Synonym
- (S)-α-(Phenylmethyl)hippuric acid Synonym
- (S)-N-Benzoylphenylalanine Synonym
- (+)-N-Benzoylphenylalanine Synonym
- N-Benzoyl-3-phenylalanine Synonym
- (S)-2-Benzoylamino-3-phenylpropanoic acid Synonym
- L-Bz-Phenylalanine Synonym
- NSC 167264 Synonym
- (2S)-2-(Benzoylamino)-3-phenylpropanoic acid Synonym
- (2S)-2-Benzamido-3-phenylpropanoic acid Synonym
- (2S)-3-Phenyl-2-(phenylformamido)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 269.30 g/mol | CAS Common Chemistry |
| 269.3 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)/t14-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NPKISZUVEBESJI-AWEZNQCLSA-N | CAS Common Chemistry |
| Melting Point | 184 °C (decomp) | CAS Common Chemistry |
| Name | Benzoyl-L-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 |
| 2.6871 | RDKit | |
| Molar Refractivity | 77.17760000000004 cm³/mol | RDKit |
| Formal Charge | 0 | RDKit |
| Ring Count | 2 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 269.10519334 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 269.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H15NO3.
