Back to Search
Molecule
4-Methyl-L-Phenylalanine
CAS: 1991-87-3 · C10H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1991-87-3
- Molecular Formula
- C10H13NO2
- Molecular Mass
- 179.22 g/mol
Identifiers
CAS Registry Number
1991-87-3
SMILES
Cc1ccc(C[C@H](N)C(=O)O)cc1
InChI Key
DQLHSFUMICQIMB-VIFPVBQESA-N
InChI
InChI=1S/C10H13NO2/c1-7-2-4-8(5-3-7)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1
Names and Synonyms
- 4-Methyl-L-Phenylalanine Systematic Name
- L-Phenylalanine, 4-methyl- Synonym
- Alanine, 3-p-tolyl-, L- Synonym
- 4-Methyl-L-phenylalanine Synonym
- p-Methyl-L-phenylalanine Synonym
- L-4′-Methylphenylalanine Synonym
- L-4-Methylphenylalanine Synonym
- (S)-2-Amino-3-(p-tolyl)propanoic acid Synonym
- (2S)-2-Amino-3-(4-methylphenyl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.22 g/mol | CAS Common Chemistry |
| 179.21900000000002 g/mol | RDKit | |
| 179.219 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO2/c1-7-2-4-8(5-3-7)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DQLHSFUMICQIMB-VIFPVBQESA-N | CAS Common Chemistry |
| Name | 4-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 |
| 63.32 Ų | RDKit | |
| LogP | 0.9494199999999999 | RDKit |
| 0.9494 | RDKit | |
| Molar Refractivity | 50.49420000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 179.094628656 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
Convert
Quick conversion
MW = 179.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13NO2.
