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Molecule
2-Methyl-D-Phenylalanine
CAS: 80126-54-1 · C10H13NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80126-54-1
- Molecular Formula
- C10H13NO2
- Molecular Mass
- 179.22 g/mol
Identifiers
CAS Registry Number
80126-54-1
SMILES
Cc1ccccc1C[C@@H](N)C(=O)O
InChI Key
NHBKDLSKDKUGSB-SECBINFHSA-N
InChI
InChI=1S/C10H13NO2/c1-7-4-2-3-5-8(7)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m1/s1
Names and Synonyms
- 2-Methyl-D-Phenylalanine Synonym
- D-Phenylalanine, 2-methyl- Synonym
- 2-Methyl-D-phenylalanine Synonym
- D-2′-Methylphenylalanine Synonym
- D-2-Methylphenylalanine Synonym
- (R)-2-Amino-3-o-tolylpropionic acid Synonym
- (R)-2-Amino-3-(o-tolyl)propanoicacid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.22 g/mol | CAS Common Chemistry |
| 179.21899999999997 g/mol | RDKit | |
| 179.219 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC=1C=CC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO2/c1-7-4-2-3-5-8(7)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NHBKDLSKDKUGSB-SECBINFHSA-N | CAS Common Chemistry |
| Melting Point | 259-260 °C (decomp) | CAS Common Chemistry |
| Name | 2-Methyl-D-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
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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
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MW = 179.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13NO2.
