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Diphenylalanine
CAS: 149597-92-2 | C15H15NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
149597-92-2
Molecular Formula:
C15H15NO2
Molecular Mass:
241.29 g/mol
Names and Synonyms:
Diphenylalanine
L-Diphenylalanine
L-Phenylalanine, β-phenyl-
β-Phenyl-L-phenylalanine
L-3,3-Diphenylalanine
(2S)-2-Azaniumyl-3,3-diphenylpropanoate
(S)-2-Amino-3,3-diphenylpropanoic acid
Identifiers:
SMILES:
N[C@H](C(=O)O)C(c1ccccc1)c1ccccc1
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
Key Properties
Melting Point
234-240 °C
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 | 241.29 g/mol | CAS Common Chemistry |
| 241.29000000000002 g/mol | RDKit | |
| 241.11027872 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 |
| Diphenylalanine | 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 |
| LogP | 2.2303999999999995 | RDKit |
| Molar Refractivity | 70.33820000000003 | RDKit |
