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N-Acetyl-Dl-Phenylalanine
CAS: 2901-75-9 | C11H13NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2901-75-9
Molecular Formula:
C11H13NO3
Molecular Mass:
207.23 g/mol
Names and Synonyms:
N-Acetyl-Dl-Phenylalanine
Phenylalanine, N-acetyl-
Alanine, N-acetyl-3-phenyl-, DL-
DL-Phenylalanine, N-acetyl-
N-Acetylphenylalanine
N-Acetyl-3-phenyl-DL-alanine
N-Acetyl-DL-phenylalanine
DL-2-Acetamido-3-phenylpropionic acid
DL-N-Acetyl-3-phenylalanine
DL-N-Acetylphenylalanine
(±)-N-Acetylphenylalanine
Afalanine
NSC 43242
2-Acetamido-3-phenylpropanoic acid
Phenylalanine, N-(1,2-dioxopropyl)-
2-Acetylamino-3-phenyl-propionic acid
Identifiers:
SMILES:
CC(O)=NC(Cc1ccccc1)C(=O)O
InChI:
InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)
Key Properties
Melting Point
146 °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 | 207.23 g/mol | CAS Common Chemistry |
| 207.22899999999998 g/mol | RDKit | |
| 207.089543276 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(=O)C)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=CBQJSKKFNMDLON-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 146 °C | CAS Common Chemistry |
| Name | N-Acetyl-DL-phenylalanine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 1.6587 | RDKit |
| Molar Refractivity | 57.30760000000002 | RDKit |
