3-[(3,5-dimethoxyphenyl)formamido]propanoic acid

• ChemBase ID: 60243
• Molecular Formular: C12H15NO5
• Molecular Mass: 253.2512
• Monoisotopic Mass: 253.09502259
• SMILES: c1(C(=O)NCCC(=O)O)cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(cc(c1)OC)C(=O)NCCC(=O)O
• InChI: InChI=1S/C12H15NO5/c1-17-9-5-8(6-10(7-9)18-2)12(16)13-4-3-11(14)15/h5-7H,3-4H2,1-2H3,(H,13,16)(H,14,15)
• InChIKey: DULWJNHGZTTXMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,5-dimethoxyphenyl)formamido]propanoic acid
• IUPAC Traditional name: 3-[(3,5-dimethoxyphenyl)formamido]propanoic acid
• Synonyms: N-(3,5-Dimethoxybenzoyl)-beta-alanine

Database IDs

• MDL Number: MFCD02936744
• PubChem SID: 162025984
• PubChem CID: 16489209

CALCULATED PROPERTIES

• Acid pKa: 3.346276
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6916568
• LogD (pH = 7.4): -2.9686692
• Log P: 0.44721568
• Molar Refractivity: 63.7435 cm^3
• Polarizability: 24.336111 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false