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

• ChemBase ID: 234802
• Molecular Formular: C15H21NO5
• Molecular Mass: 295.33094
• Monoisotopic Mass: 295.14197278
• SMILES: c1(c(NC(=O)C(CC)CC)cc(c(c1)OC)OC)C(=O)O
• Canonical SMILES: CCC(C(=O)Nc1cc(OC)c(cc1C(=O)O)OC)CC
• InChI: InChI=1S/C15H21NO5/c1-5-9(6-2)14(17)16-11-8-13(21-4)12(20-3)7-10(11)15(18)19/h7-9H,5-6H2,1-4H3,(H,16,17)(H,18,19)
• InChIKey: CHPFDGQCKZEMJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02127931
• PubChem SID: 164290712
• PubChem CID: 748118

CALCULATED PROPERTIES

• Acid pKa: 3.6227682
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4624665
• LogD (pH = 7.4): 8.976662E-4
• Log P: 3.335856
• Molar Refractivity: 79.507 cm^3
• Polarizability: 29.989115 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.374

Product Information

• Purity: 95%