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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 Weight:
211.21699999999998 g/mol
Names and Synonyms:
Methyldopa
Common Name
(2S)-2-Amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid
Synonym
Aldochlor
Synonym
NSC 169916
Synonym
Elanpres
Synonym
Lederdopa
Synonym
Medopa
Synonym
Aldomine
Synonym
Equibar
Synonym
L-α-Methyl-3-(3,4)-dihydroxyphenylalanine
Synonym
L-Methyldopa
Synonym
L-3,4-Dihydroxy-α-methylphenylalanine
Synonym
L-α-Methyldopa
Synonym
Methyl-L-dopa
Synonym
(S)-α-Methyldopa
Synonym
L-3,4-Dihydroxyphenyl-2-methylalanine
Synonym
(-)-α-Methyldopa
Synonym
2-Methyl-3-(3,4-dihydroxyphenyl)alanine
Synonym
Alphamethyldopa
Synonym
Presolisin
Synonym
Baypresol
Synonym
Bayer 1440L
Synonym
Alpha medopa
Synonym
Methoplain
Synonym
Medopren
Synonym
Medomet
Synonym
Dopatec
Synonym
Sembrina
Synonym
Dopamet
Synonym
Aldomin
Synonym
Aldometil
Synonym
AMD
Synonym
L-2-Amino-2-methyl-3-(3,4-dihydroxyphenyl)propionic acid
Synonym
(S)-(-)-α-Methyldopa
Synonym
α-Methyl-L-dopa
Synonym
l-α-Methyldopa
Synonym
(-)-Methyldopa
Synonym
α-Methyldopa
Synonym
Dopegyt
Synonym
l-3-(3,4-Dihydroxyphenyl)-2-methylalanine
Synonym
(-)-α-Methyl-3,4-dihydroxyphenylalanine
Synonym
Presinol
Synonym
α-Methyl-L-3,4-dihydroxyphenylalanine
Synonym
Methyldopa
Synonym
L-(-)-α-Methyl-β-(3,4-dihydroxyphenyl)alanine
Synonym
L-α-Methyl-3,4-dihydroxyphenylalanine
Synonym
L-(-)-β-(3,4-Dihydroxyphenyl)-α-methylalanine
Synonym
Levo-3-(3,4-Dihydroxyphenyl)-2-methylalanine
Synonym
Aldomet
Synonym
Nr.C 2294
Synonym
MK 351
Synonym
3-Hydroxy-α-methyl-L-tyrosine
Synonym
Alanine, 3-(3,4-dihydroxyphenyl)-2-methyl-, L-
Synonym
L-Tyrosine, 3-hydroxy-α-methyl-
Synonym
Identifiers:
SMILES:
C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O
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
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 211.22 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C(N)(C)CC1=CC=C(O)C(O)=C1 None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=CJCSPKMFHVPWAR-JTQLQIEISA-N None | Legacy Database |
| cas-melting-point | 300 °C (decomp) None | Legacy Database |
| cas-name | Methyldopa None | Legacy Database |
| LogP | 0.4423000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 211.21699999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 211.084457896 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 15 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 4 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 103.78000000000002 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 53.703800000000015 | RDKit |