(1R)-1-phenylethan-1-amine; (2R)-3-(3,4-dimethoxyphenyl)-2-acetamido-2-methylpropanoic acid

• ChemBase ID: 159365
• Molecular Formular: C22H30N2O5
• Molecular Mass: 402.484
• Monoisotopic Mass: 402.21547207
• SMILES: c1c(c(ccc1C[C@@](C)(NC(=O)C)C(=O)O)OC)OC.C[C@@H](N)c1ccccc1
• Canonical SMILES: C[C@H](c1ccccc1)N.COc1cc(ccc1OC)C[C@](C(=O)O)(NC(=O)C)C
• InChI: InChI=1S/C14H19NO5.C8H11N/c1-9(16)15-14(2,13(17)18)8-10-5-6-11(19-3)12(7-10)20-4;1-7(9)8-5-3-2-4-6-8/h5-7H,8H2,1-4H3,(H,15,16)(H,17,18);2-7H,9H2,1H3/t14-;7-/m11/s1
• InChIKey: KDQYJRLZCOLDFL-ASTHLYEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-phenylethan-1-amine; (2R)-3-(3,4-dimethoxyphenyl)-2-acetamido-2-methylpropanoic acid
• IUPAC Traditional name: (2R)-3-(3,4-dimethoxyphenyl)-2-acetamido-2-methylpropanoic acid; D-α-methylbenzylamine
• Synonyms: D-N-Acetyl-3-(3,4-dimethoxyphenyl)-2-methyl-alanine (+)-α-Methylbenzylamine; N-Acetyl D-α-Methyl DOPA Dimethyl Ether (+)-α-Methylbenzylamine Salt

Database IDs

• CAS Number: 17772-88-2
• PubChem SID: 162253500
• PubChem CID: 71312952

CALCULATED PROPERTIES

• Acid pKa: 3.5865874
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8944163
• LogD (pH = 7.4): -2.3337908
• Log P: 1.013885
• Molar Refractivity: 72.1998 cm^3
• Polarizability: 28.19552 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid
• Melting Point: 197-200°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A186660

D-α-Methyl DOPA (M303790) derivative.