2-(2,2-dimethylpropanamido)-4,5-dimethoxybenzoic acid

• ChemBase ID: 234804
• Molecular Formular: C14H19NO5
• Molecular Mass: 281.30436
• Monoisotopic Mass: 281.12632271
• SMILES: c1(c(NC(=O)C(C)(C)C)cc(c(c1)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(NC(=O)C(C)(C)C)c(cc1OC)C(=O)O
• InChI: InChI=1S/C14H19NO5/c1-14(2,3)13(18)15-9-7-11(20-5)10(19-4)6-8(9)12(16)17/h6-7H,1-5H3,(H,15,18)(H,16,17)
• InChIKey: YJAYHMAKUYQNPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-dimethylpropanamido)-4,5-dimethoxybenzoic acid
• IUPAC Traditional name: 2-(2,2-dimethylpropanamido)-4,5-dimethoxybenzoic acid
• Synonyms: 2-[(2,2-dimethylpropanoyl)amino]-4,5-dimethoxybenzoic acid

Database IDs

• MDL Number: MFCD01935264
• PubChem SID: 164290714
• PubChem CID: 717924

CALCULATED PROPERTIES

• Acid pKa: 3.6222966
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1288884
• LogD (pH = 7.4): -0.33239552
• Log P: 3.002733
• Molar Refractivity: 74.806 cm^3
• Polarizability: 28.158995 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.715

Product Information

• Purity: 95%