ethyl (2S)-2-amino-3-(4-hydroxy-2,6-dimethoxyphenyl)propanoate

• ChemBase ID: 811814
• Molecular Formular: C13H19NO5
• Molecular Mass: 269.29366
• Monoisotopic Mass: 269.12632271
• SMILES: C(=O)([C@H](Cc1c(cc(cc1OC)O)OC)N)OCC
• Canonical SMILES: CCOC(=O)[C@H](Cc1c(OC)cc(cc1OC)O)N
• InChI: InChI=1S/C13H19NO5/c1-4-19-13(16)10(14)7-9-11(17-2)5-8(15)6-12(9)18-3/h5-6,10,15H,4,7,14H2,1-3H3/t10-/m0/s1
• InChIKey: VJTCOFDKJWYACO-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2S)-2-amino-3-(4-hydroxy-2,6-dimethoxyphenyl)propanoate
• IUPAC Traditional name: ethyl (2S)-2-amino-3-(4-hydroxy-2,6-dimethoxyphenyl)propanoate
• Synonyms: ETHYL (2S)-2-AMINO-3-(4-HYDROXY-2,6-DIMETHOXYPHENYL)PROPANOATE

CALCULATED PROPERTIES

• Acid pKa: 9.4267645
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.41275665
• LogD (pH = 7.4): 0.84640294
• Log P: 0.9614092
• Molar Refractivity: 69.5413 cm^3
• Polarizability: 27.50752 Å^3
• Polar Surface Area: 91.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%