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Α-Methyl-L-Phenylalanine
CAS: 23239-35-2 | C10H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23239-35-2
Molecular Formula:
C10H13NO2
Molecular Mass:
179.22 g/mol
Names and Synonyms:
Α-Methyl-L-Phenylalanine
L-Phenylalanine, α-methyl-
Alanine, 2-methyl-3-phenyl-, L-
α-Methyl-L-phenylalanine
(S)-2-Methyl-3-phenylalanine
(S)-α-Methylphenylalanine
L-α-Methylphenylalanine
(S)-2-Methylphenylalanine
(2S)-2-Amino-2-methyl-3-phenylpropanoic acid
(S)-2-Amino-2-methyl-3-phenylpropanoicacid
(2S)-2-Amino-2-methyl-3-phenylpropanoic acid
Identifiers:
SMILES:
C[C@](N)(Cc1ccccc1)C(=O)O
InChI:
InChI=1S/C10H13NO2/c1-10(11,9(12)13)7-8-5-3-2-4-6-8/h2-6H,7,11H2,1H3,(H,12,13)/t10-/m0/s1
Key Properties
Melting Point
278-280 °C @ Solvent: Acetone
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 | 179.22 g/mol | CAS Common Chemistry |
| 179.21899999999997 g/mol | RDKit | |
| 179.094628656 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)(C)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO2/c1-10(11,9(12)13)7-8-5-3-2-4-6-8/h2-6H,7,11H2,1H3,(H,12,13)/t10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HYOWVAAEQCNGLE-JTQLQIEISA-N | CAS Common Chemistry |
| Melting Point | 278-280 °C @ Solvent: Acetone | CAS Common Chemistry |
| Name | α-Methyl-L-phenylalanine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| LogP | 1.0311000000000001 | RDKit |
| Molar Refractivity | 50.37420000000002 | RDKit |
