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Molecule
O-Methyl-L-Tyrosine
CAS: 6230-11-1 · C10H13NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6230-11-1
- Molecular Formula
- C10H13NO3
- Molecular Mass
- 195.22 g/mol
Identifiers
CAS Registry Number
6230-11-1
SMILES
COc1ccc(C[C@H](N)C(=O)O)cc1
InChI Key
GEYBMYRBIABFTA-VIFPVBQESA-N
InChI
InChI=1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1
Names and Synonyms
- O-Methyl-L-Tyrosine Synonym
- L-Tyrosine, O-methyl- Synonym
- Alanine, 3-(p-methoxyphenyl)-, L- Synonym
- O-Methyl-L-tyrosine Synonym
- O-Methyltyrosine Synonym
- p-Methoxy-L-phenylalanine Synonym
- β-(4-Methoxyphenyl)-L-alanine Synonym
- L-4-Methoxyphenylalanine Synonym
- L-O-Methyltyrosine Synonym
- NSC 30082 Synonym
- L-Tyrosine methyl ether Synonym
- (S)-2-Amino-3-(4-methoxyphenyl)propanoic acid Synonym
- (2S)-2-Amino-3-(4-methoxyphenyl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.22 g/mol | CAS Common Chemistry |
| 195.21800000000002 g/mol | RDKit | |
| 195.218 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GEYBMYRBIABFTA-VIFPVBQESA-N | CAS Common Chemistry |
| Melting Point | 295 °C | CAS Common Chemistry |
| Name | O-Methyl-L-tyrosine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.55 Ų | RDKit |
| LogP | 0.6496 | RDKit |
| Molar Refractivity | 52.30920000000002 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
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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.
