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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
(2S)-2-Amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid
Aldochlor
NSC 169916
Elanpres
Lederdopa
Medopa
Aldomine
Equibar
L-α-Methyl-3-(3,4)-dihydroxyphenylalanine
L-Methyldopa
L-3,4-Dihydroxy-α-methylphenylalanine
L-α-Methyldopa
Methyl-L-dopa
(S)-α-Methyldopa
L-3,4-Dihydroxyphenyl-2-methylalanine
(-)-α-Methyldopa
2-Methyl-3-(3,4-dihydroxyphenyl)alanine
Alphamethyldopa
Presolisin
Baypresol
Bayer 1440L
Alpha medopa
Methoplain
Medopren
Medomet
Dopatec
Sembrina
Dopamet
Aldomin
Aldometil
AMD
L-2-Amino-2-methyl-3-(3,4-dihydroxyphenyl)propionic acid
(S)-(-)-α-Methyldopa
α-Methyl-L-dopa
l-α-Methyldopa
(-)-Methyldopa
α-Methyldopa
Dopegyt
l-3-(3,4-Dihydroxyphenyl)-2-methylalanine
(-)-α-Methyl-3,4-dihydroxyphenylalanine
Presinol
α-Methyl-L-3,4-dihydroxyphenylalanine
Methyldopa
L-(-)-α-Methyl-β-(3,4-dihydroxyphenyl)alanine
L-α-Methyl-3,4-dihydroxyphenylalanine
L-(-)-β-(3,4-Dihydroxyphenyl)-α-methylalanine
Levo-3-(3,4-Dihydroxyphenyl)-2-methylalanine
Aldomet
Nr.C 2294
MK 351
3-Hydroxy-α-methyl-L-tyrosine
Alanine, 3-(3,4-dihydroxyphenyl)-2-methyl-, L-
L-Tyrosine, 3-hydroxy-α-methyl-
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 211.22 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C(N)(C)CC1=CC=C(O)C(O)=C1 | 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 | Legacy Database | |
| cas-inchi-key | InChIKey=CJCSPKMFHVPWAR-JTQLQIEISA-N | Legacy Database | |
| cas-melting-point | 300 °C (decomp) | Legacy Database | |
| cas-name | Methyldopa | Legacy Database | |
| LogP | 0.4423000000000001 | RDKit | |
| Molecular | Molecular Weight | 211.21699999999998 g/mol | RDKit |
| Exact | Exact Molecular Weight | 211.084457896 g/mol | RDKit |
| Heavy | Heavy Atom Count | 15 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 4 count | RDKit | |
| Rotatable | Rotatable Bonds | 3 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 103.78000000000002 Ų | RDKit |
| Molar | Molar Refractivity | 53.703800000000015 | RDKit |
