(2S)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid hydrochloride

• ChemBase ID: 173614
• Molecular Formular: C12H18ClNO4
• Molecular Mass: 275.72862
• Monoisotopic Mass: 275.09243574
• SMILES: c1c(c(ccc1C[C@@](N)(C)C(=O)O)OC)OC.Cl
• Canonical SMILES: COc1cc(ccc1OC)C[C@@](C(=O)O)(N)C.Cl
• InChI: InChI=1S/C12H17NO4.ClH/c1-12(13,11(14)15)7-8-4-5-9(16-2)10(6-8)17-3;/h4-6H,7,13H2,1-3H3,(H,14,15);1H/t12-;/m0./s1
• InChIKey: MBKUFCLQPYLOCC-YDALLXLXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid hydrochloride
• IUPAC Traditional name: (2S)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid hydrochloride
• Synonyms: 3-Methoxy-O,α-dimethyl-L-tyrosine Hydrochloride; L-α-Amino-α-methyl-β-(3,4-dimethoxyphenyl)propionic Acid Hydrochloride; α-Methyl-3,4-dimethoxy-L-phenylalanine Hydrochloride; 3-(3,4-Dimethoxyphenyl)-2-methyl-L-alanine Hydrochloride; L-α-Methyl DOPA Dimethyl Ether Hydrochloride

Database IDs

• CAS Number: 5486-79-3
• PubChem SID: 164229524
• PubChem CID: 25102586

CALCULATED PROPERTIES

• Acid pKa: 1.8961246
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.067547
• LogD (pH = 7.4): -1.0695088
• Log P: -1.0675422
• Molar Refractivity: 62.756 cm^3
• Polarizability: 24.790733 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M303830

L-α-Methyl DOPA Dimethyl Ether is a α-MethylDOPA derivative.