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3-Methoxy-O-Methyl-L-Tyrosine
CAS: 32161-30-1 | C11H15NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 32161-30-1
- Molecular Formula
- C11H15NO4
- Molecular Mass
- 225.24 g/mol
Identifiers
CAS Registry Number
32161-30-1
SMILES
COc1ccc(C[C@H](N)C(=O)O)cc1OC
InChI Key
VWTFNYVAFGYEKI-QMMMGPOBSA-N
InChI
InChI=1S/C11H15NO4/c1-15-9-4-3-7(6-10(9)16-2)5-8(12)11(13)14/h3-4,6,8H,5,12H2,1-2H3,(H,13,14)/t8-/m0/s1
Names and Synonyms
- 3-Methoxy-O-Methyl-L-Tyrosine Systematic Name
- L-Tyrosine, 3-methoxy-O-methyl- Synonym
- Alanine, 3-(3,4-dimethoxyphenyl)-, L- Synonym
- 3-Methoxy-O-methyl-L-tyrosine Synonym
- 3,4-Dimethoxy-L-phenylalanine Synonym
- β-(3,4-Dimethoxyphenyl)-L-alanine Synonym
- DMPA Synonym
- 3-(3,4-Dimethoxyphenyl)-L-alanine Synonym
- (S)-3,4-Dimethoxyphenylalanine Synonym
- L-Veratrylglycine Synonym
- L-Dimethoxyphenylalanine Synonym
- (S)-2-Amino-3-(3,4-dimethoxyphenyl)propanoic acid Synonym
- (2S)-2-Amino-3-(3,4-dimethoxyphenyl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.24 g/mol | CAS Common Chemistry |
| 225.244 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC1=CC=C(OC)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H15NO4/c1-15-9-4-3-7(6-10(9)16-2)5-8(12)11(13)14/h3-4,6,8H,5,12H2,1-2H3,(H,13,14)/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VWTFNYVAFGYEKI-QMMMGPOBSA-N | CAS Common Chemistry |
| Name | 3-Methoxy-O-methyl-L-tyrosine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 81.78 Ų | RDKit |
| LogP | 0.6581999999999999 | RDKit |
| 0.6582 | RDKit | |
| Molar Refractivity | 58.861200000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 225.10010796 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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| 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.
