Back to Search
Methyldopa
CAS: 555-30-6 | C10H13NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 555-30-6
- Molecular Formula
- C10H13NO4
- Molecular Mass
- 211.22 g/mol
Identifiers
CAS Registry Number
555-30-6
SMILES
C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O
InChI Key
CJCSPKMFHVPWAR-JTQLQIEISA-N
InChI
InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1
Names and Synonyms
- Methyldopa Common Name
- L-Tyrosine, 3-hydroxy-α-methyl- Synonym
- Alanine, 3-(3,4-dihydroxyphenyl)-2-methyl-, L- Synonym
- 3-Hydroxy-α-methyl-L-tyrosine Synonym
- MK 351 Synonym
- Nr.C 2294 Synonym
- Aldomet Synonym
- Levo-3-(3,4-Dihydroxyphenyl)-2-methylalanine Synonym
- L-(-)-β-(3,4-Dihydroxyphenyl)-α-methylalanine Synonym
- L-α-Methyl-3,4-dihydroxyphenylalanine Synonym
- L-(-)-α-Methyl-β-(3,4-dihydroxyphenyl)alanine Synonym
- Methyldopa Synonym
- α-Methyl-L-3,4-dihydroxyphenylalanine Synonym
- Presinol Synonym
- (-)-α-Methyl-3,4-dihydroxyphenylalanine Synonym
- l-3-(3,4-Dihydroxyphenyl)-2-methylalanine Synonym
- Dopegyt Synonym
- α-Methyldopa Synonym
- (-)-Methyldopa Synonym
- l-α-Methyldopa Synonym
- α-Methyl-L-dopa Synonym
- (S)-(-)-α-Methyldopa Synonym
- L-2-Amino-2-methyl-3-(3,4-dihydroxyphenyl)propionic acid Synonym
- AMD Synonym
- Aldometil Synonym
- Aldomin Synonym
- Dopamet Synonym
- Sembrina Synonym
- Dopatec Synonym
- Medomet Synonym
- Medopren Synonym
- Methoplain Synonym
- Alpha medopa Synonym
- Bayer 1440L Synonym
- Baypresol Synonym
- Presolisin Synonym
- Alphamethyldopa Synonym
- 2-Methyl-3-(3,4-dihydroxyphenyl)alanine Synonym
- (-)-α-Methyldopa Synonym
- L-3,4-Dihydroxyphenyl-2-methylalanine Synonym
- (S)-α-Methyldopa Synonym
- Methyl-L-dopa Synonym
- L-α-Methyldopa Synonym
- L-3,4-Dihydroxy-α-methylphenylalanine Synonym
- L-Methyldopa Synonym
- L-α-Methyl-3-(3,4)-dihydroxyphenylalanine Synonym
- Equibar Synonym
- Aldomine Synonym
- Medopa Synonym
- Lederdopa Synonym
- Elanpres Synonym
- NSC 169916 Synonym
- Aldochlor Synonym
- (2S)-2-Amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.22 g/mol | CAS Common Chemistry |
| 211.21699999999998 g/mol | RDKit | |
| 211.217 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)(C)CC1=CC=C(O)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CJCSPKMFHVPWAR-JTQLQIEISA-N | CAS Common Chemistry |
| Melting Point | 300 °C (decomp) | CAS Common Chemistry |
| Name | Methyldopa | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 103.78000000000002 Ų | RDKit |
| 103.78 Ų | RDKit | |
| LogP | 0.4423000000000001 | RDKit |
| 0.4423 | RDKit | |
| Molar Refractivity | 53.703800000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 211.084457896 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
Related
Related molecules
Other compounds with formula C10H13NO4.
