3-(3,4-dimethoxyphenyl)-3-[(ethoxycarbonyl)amino]propanoic acid

• ChemBase ID: 14014
• Molecular Formular: C14H19NO6
• Molecular Mass: 297.30376
• Monoisotopic Mass: 297.12123733
• SMILES: c1(C(NC(=O)OCC)CC(=O)O)cc(c(cc1)OC)OC
• Canonical SMILES: CCOC(=O)NC(c1ccc(c(c1)OC)OC)CC(=O)O
• InChI: InChI=1S/C14H19NO6/c1-4-21-14(18)15-10(8-13(16)17)9-5-6-11(19-2)12(7-9)20-3/h5-7,10H,4,8H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: BLJMNENXOOXVGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-3-[(ethoxycarbonyl)amino]propanoic acid
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-3-[(ethoxycarbonyl)amino]propanoic acid
• Synonyms: 3-(3,4-Dimethoxyphenyl)-3-[(ethoxycarbonyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD01366709
• PubChem SID: 160977321
• PubChem CID: 3121009

CALCULATED PROPERTIES

• Acid pKa: 3.9689376
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.18594576
• LogD (pH = 7.4): -1.8232343
• Log P: 1.3533806
• Molar Refractivity: 73.728 cm^3
• Polarizability: 28.93162 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false