(2S)-2-amino-3-(3-hydroxy-4,5-dimethoxyphenyl)propanoic acid

• ChemBase ID: 811817
• Molecular Formular: C11H15NO5
• Molecular Mass: 241.2405
• Monoisotopic Mass: 241.09502259
• SMILES: C(=O)([C@H](Cc1cc(c(c(c1)OC)OC)O)N)O
• Canonical SMILES: COc1c(O)cc(cc1OC)C[C@@H](C(=O)O)N
• InChI: InChI=1S/C11H15NO5/c1-16-9-5-6(3-7(12)11(14)15)4-8(13)10(9)17-2/h4-5,7,13H,3,12H2,1-2H3,(H,14,15)/t7-/m0/s1
• InChIKey: BERQAKZNRKGOMQ-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(3-hydroxy-4,5-dimethoxyphenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(3-hydroxy-4,5-dimethoxyphenyl)propanoic acid
• Synonyms: (2S)-2-AMINO-3-(3-HYDROXY-4,5-DIMETHOXYPHENYL)PROPANOIC ACID

CALCULATED PROPERTIES

• Acid pKa: 1.5802175
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.803881
• LogD (pH = 7.4): -1.8088754
• Log P: -1.8039306
• Molar Refractivity: 60.0236 cm^3
• Polarizability: 23.608849 Å^3
• Polar Surface Area: 102.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%