2-[(3,4,5-trimethoxyphenyl)formamido]propanoic acid

• ChemBase ID: 234541
• Molecular Formular: C13H17NO6
• Molecular Mass: 283.27718
• Monoisotopic Mass: 283.10558727
• SMILES: C(=O)(c1cc(c(c(c1)OC)OC)OC)NC(C(=O)O)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)NC(C(=O)O)C
• InChI: InChI=1S/C13H17NO6/c1-7(13(16)17)14-12(15)8-5-9(18-2)11(20-4)10(6-8)19-3/h5-7H,1-4H3,(H,14,15)(H,16,17)
• InChIKey: LYDVPBQLBMIUQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4,5-trimethoxyphenyl)formamido]propanoic acid
• IUPAC Traditional name: 2-[(3,4,5-trimethoxyphenyl)formamido]propanoic acid
• Synonyms: 2-[(3,4,5-trimethoxybenzoyl)amino]propanoic acid

Database IDs

• CAS Number: 93709-67-2
• MDL Number: MFCD00415666
• PubChem SID: 164290451
• PubChem CID: 2830476

CALCULATED PROPERTIES

• Acid pKa: 2.9958951
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.845047
• LogD (pH = 7.4): -2.8537848
• Log P: 0.6212959
• Molar Refractivity: 70.0012 cm^3
• Polarizability: 26.894144 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.668

Product Information

• Purity: 95%