3-(4-ethoxy-3-methoxyphenyl)-3-(thiophen-2-ylformamido)propanoic acid

• ChemBase ID: 11572
• Molecular Formular: C17H19NO5S
• Molecular Mass: 349.40146
• Monoisotopic Mass: 349.09839371
• SMILES: C(=O)(NC(CC(=O)O)c1cc(c(cc1)OCC)OC)c1sccc1
• Canonical SMILES: CCOc1ccc(cc1OC)C(NC(=O)c1cccs1)CC(=O)O
• InChI: InChI=1S/C17H19NO5S/c1-3-23-13-7-6-11(9-14(13)22-2)12(10-16(19)20)18-17(21)15-5-4-8-24-15/h4-9,12H,3,10H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: PCBOOOIHCXCELU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethoxy-3-methoxyphenyl)-3-(thiophen-2-ylformamido)propanoic acid
• IUPAC Traditional name: 3-(4-ethoxy-3-methoxyphenyl)-3-(thiophen-2-ylformamido)propanoic acid
• Synonyms: 3-(4-Ethoxy-3-methoxy-phenyl)-3-[(thiophene-2-carbonyl)-amino]-propionic acid

Database IDs

• CAS Number: 436087-15-9
• MDL Number: MFCD03701707
• PubChem SID: 160974879
• PubChem CID: 3149371

CALCULATED PROPERTIES

• Acid pKa: 4.1509185
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1359034
• LogD (pH = 7.4): -0.5650988
• Log P: 2.5011451
• Molar Refractivity: 89.6648 cm^3
• Polarizability: 34.418964 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false