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N-Acetyl-L-Phenylalanine
CAS: 2018-61-3 | C11H13NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2018-61-3
- Molecular Formula
- C11H13NO3
- Molecular Mass
- 207.23 g/mol
Identifiers
CAS Registry Number
2018-61-3
SMILES
CC(O)=N[C@@H](Cc1ccccc1)C(=O)O
InChI Key
CBQJSKKFNMDLON-JTQLQIEISA-N
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)/t10-/m0/s1
Names and Synonyms
- N-Acetyl-L-Phenylalanine Common Name
- L-Phenylalanine, N-acetyl- Synonym
- Alanine, N-acetyl-3-phenyl-, L- Synonym
- N-Acetyl-L-phenylalanine Synonym
- L-N-Acetylphenylalanine Synonym
- Acetyl-L-phenylalanine Synonym
- N-Acetylphenylalanine Synonym
- Acetylphenylalanine Synonym
- N-Acetyl-(S)-phenylalanine Synonym
- (+)-N-Acetylphenylalanine Synonym
- L-(+)-N-Acetylphenylalanine Synonym
- (S)-2-(Acetylamino)-3-phenylpropanoic acid Synonym
- (+)-N-Acetyl-L-phenylalanine Synonym
- NSC 45699 Synonym
- (2S)-2-(Acetylamino)-3-phenylpropanoic acid Synonym
- (2S)-2-Acetamido-3-phenylpropanoic acid Synonym
- (S)-2-Acetamido-3-phenylpropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.23 g/mol | CAS Common Chemistry |
| 207.22899999999998 g/mol | RDKit | |
| 207.229 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)/t10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CBQJSKKFNMDLON-JTQLQIEISA-N | CAS Common Chemistry |
| Melting Point | 171-173 °C | CAS Common Chemistry |
| Name | N-Acetyl-L-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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 207.089543276 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Related
Related molecules
Other compounds with formula C11H13NO3.
