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Molecule
Metyrosine
CAS: 672-87-7 · C10H13NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 672-87-7
- Molecular Formula
- C10H13NO3
- Molecular Mass
- 195.22 g/mol
Identifiers
CAS Registry Number
672-87-7
SMILES
C[C@](N)(Cc1ccc(O)cc1)C(=O)O
InChI Key
NHTGHBARYWONDQ-JTQLQIEISA-N
InChI
InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5,12H,6,11H2,1H3,(H,13,14)/t10-/m0/s1
Names and Synonyms
- Metyrosine Synonym
- L-Tyrosine, α-methyl- Synonym
- Tyrosine, α-methyl-, L- Synonym
- α-Methyl-L-tyrosine Synonym
- L-α-Methyltyrosine Synonym
- L-α-Methyl-p-tyrosine Synonym
- Metyrosine Synonym
- (S)-α-Methyltyrosine Synonym
- L(-)-Metyrosine Synonym
- Metirosine Synonym
- Demser Synonym
- L-Metyrosine Synonym
- MK 781 Synonym
- L-α-MT Synonym
- (S)-2-(4-Hydroxybenzyl)-2-aminopropanoic acid Synonym
- (2S)-2-Amino-3-(4-hydroxyphenyl)-2-methylpropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.22 g/mol | CAS Common Chemistry |
| 195.218 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)(C)CC1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5,12H,6,11H2,1H3,(H,13,14)/t10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NHTGHBARYWONDQ-JTQLQIEISA-N | CAS Common Chemistry |
| Melting Point | 312.5 °C | CAS Common Chemistry |
| Name | Metyrosine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 83.55 Ų | RDKit |
| LogP | 0.7367000000000001 | RDKit |
| 0.7367 | RDKit | |
| Molar Refractivity | 52.03900000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 195.089543276 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
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MW = 195.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13NO3.
