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

• ChemBase ID: 811816
• Molecular Formular: C18H19NO6
• Molecular Mass: 345.34656
• Monoisotopic Mass: 345.12123733
• SMILES: N([C@@H](Cc1cc(c(c(c1)OC)OC)O)C(=O)O)C(=O)c1ccccc1
• Canonical SMILES: COc1c(O)cc(cc1OC)C[C@@H](C(=O)O)NC(=O)c1ccccc1
• InChI: InChI=1S/C18H19NO6/c1-24-15-10-11(9-14(20)16(15)25-2)8-13(18(22)23)19-17(21)12-6-4-3-5-7-12/h3-7,9-10,13,20H,8H2,1-2H3,(H,19,21)(H,22,23)/t13-/m0/s1
• InChIKey: KJYCXYWPLZXATF-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(3-hydroxy-4,5-dimethoxyphenyl)-2-(phenylformamido)propanoic acid
• IUPAC Traditional name: (2S)-3-(3-hydroxy-4,5-dimethoxyphenyl)-2-(phenylformamido)propanoic acid
• Synonyms: N-BENZOYL-3-HYDROXY-4,5-DIMETHOXYPHENYLALANINE

CALCULATED PROPERTIES

• Acid pKa: 3.3235965
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.028741615
• LogD (pH = 7.4): -1.2905385
• Log P: 2.1317282
• Molar Refractivity: 90.1379 cm^3
• Polarizability: 34.49587 Å^3
• Polar Surface Area: 105.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%