ethyl (2S)-3-(2-hydroxy-4,5-dimethoxyphenyl)-2-(phenylformamido)propanoate

• ChemBase ID: 811815
• Molecular Formular: C20H23NO6
• Molecular Mass: 373.39972
• Monoisotopic Mass: 373.15253746
• SMILES: N([C@@H](Cc1c(cc(c(c1)OC)OC)O)C(=O)OCC)C(=O)c1ccccc1
• Canonical SMILES: CCOC(=O)[C@@H](NC(=O)c1ccccc1)Cc1cc(OC)c(cc1O)OC
• InChI: InChI=1S/C20H23NO6/c1-4-27-20(24)15(21-19(23)13-8-6-5-7-9-13)10-14-11-17(25-2)18(26-3)12-16(14)22/h5-9,11-12,15,22H,4,10H2,1-3H3,(H,21,23)/t15-/m0/s1
• InChIKey: PWXJHBKFCKULEI-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2S)-3-(2-hydroxy-4,5-dimethoxyphenyl)-2-(phenylformamido)propanoate
• IUPAC Traditional name: ethyl (2S)-3-(2-hydroxy-4,5-dimethoxyphenyl)-2-(phenylformamido)propanoate
• Synonyms: N-BENZOYL-2-HYDROXY-4,5-DIMETHOXYPHENYLALANINE ETHYL ESTER

CALCULATED PROPERTIES

• Acid pKa: 9.753343
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.634406
• LogD (pH = 7.4): 2.6325207
• Log P: 2.6344302
• Molar Refractivity: 99.6556 cm^3
• Polarizability: 38.40403 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%