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Molecule
Diphenylalanine
CAS: 149597-92-2 · C15H15NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 149597-92-2
- Molecular Formula
- C15H15NO2
- Molecular Mass
- 241.29 g/mol
Identifiers
CAS Registry Number
149597-92-2
SMILES
N[C@H](C(=O)O)C(c1ccccc1)c1ccccc1
InChI Key
PECGVEGMRUZOML-AWEZNQCLSA-N
InChI
InChI=1S/C15H15NO2/c16-14(15(17)18)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H,16H2,(H,17,18)/t14-/m0/s1
Names and Synonyms
- Diphenylalanine Common Name
- L-Diphenylalanine Synonym
- L-Phenylalanine, β-phenyl- Synonym
- β-Phenyl-L-phenylalanine Synonym
- L-3,3-Diphenylalanine Synonym
- (2S)-2-Azaniumyl-3,3-diphenylpropanoate Synonym
- (S)-2-Amino-3,3-diphenylpropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.29 g/mol | CAS Common Chemistry |
| 241.29000000000002 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diphenylalanine | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(N)C(C=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H15NO2/c16-14(15(17)18)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H,16H2,(H,17,18)/t14-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PECGVEGMRUZOML-AWEZNQCLSA-N | CAS Common Chemistry |
| Melting Point | 234-240 °C | CAS Common Chemistry |
| Name | β-Phenyl-L-phenylalanine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 2.2303999999999995 | RDKit |
| 2.2304 | RDKit | |
| 2.23 | chempirical lib | |
| Molar Refractivity | 70.33820000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 241.11027872 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
External Resources
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MW = 241.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H15NO2.
