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Metyrosine
CAS: 672-87-7 | C10H13NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
672-87-7
Molecular Formula:
C10H13NO3
Molecular Mass:
195.22 g/mol
Names and Synonyms:
Metyrosine
L-Tyrosine, α-methyl-
Tyrosine, α-methyl-, L-
α-Methyl-L-tyrosine
L-α-Methyltyrosine
L-α-Methyl-p-tyrosine
Metyrosine
(S)-α-Methyltyrosine
L(-)-Metyrosine
Metirosine
Demser
L-Metyrosine
MK 781
L-α-MT
(S)-2-(4-Hydroxybenzyl)-2-aminopropanoic acid
(2S)-2-Amino-3-(4-hydroxyphenyl)-2-methylpropanoic acid
Identifiers:
SMILES:
C[C@](N)(Cc1ccc(O)cc1)C(=O)O
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
Key Properties
Melting Point
312.5 °C
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 | 195.22 g/mol | CAS Common Chemistry |
| 195.218 g/mol | RDKit | |
| 195.089543276 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 |
| Molar Refractivity | 52.03900000000002 | RDKit |
