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3-Methyl-D-Phenylalanine
CAS: 114926-39-5 | C10H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
114926-39-5
Molecular Formula:
C10H13NO2
Molecular Mass:
179.22 g/mol
Names and Synonyms:
3-Methyl-D-Phenylalanine
D-Phenylalanine, 3-methyl-
3-Methyl-D-phenylalanine
D-3-Methylphenylalanine
(2R)-2-Amino-3-(3-methylphenyl)propanoic acid
(R)-2-Amino-3-(m-tolyl)propanoicacid
Identifiers:
SMILES:
Cc1cccc(C[C@@H](N)C(=O)O)c1
InChI:
InChI=1S/C10H13NO2/c1-7-3-2-4-8(5-7)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m1/s1
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 |
| 179.21900000000002 g/mol | RDKit | |
| 179.094628656 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC=1C=CC=C(C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO2/c1-7-3-2-4-8(5-7)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JZRBSTONIYRNRI-SECBINFHSA-N | CAS Common Chemistry |
| Name | 3-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 |
| LogP | 0.9494199999999997 | RDKit |
| Molar Refractivity | 50.49420000000001 | RDKit |
