2-hydroxy-4-(3-methylbutanamido)benzoic acid

• ChemBase ID: 123039
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: c1(c(cc(NC(=O)CC(C)C)cc1)O)C(=O)O
• Canonical SMILES: CC(CC(=O)Nc1ccc(c(c1)O)C(=O)O)C
• InChI: InChI=1S/C12H15NO4/c1-7(2)5-11(15)13-8-3-4-9(12(16)17)10(14)6-8/h3-4,6-7,14H,5H2,1-2H3,(H,13,15)(H,16,17)
• InChIKey: PRRULRDGUIEMPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4-(3-methylbutanamido)benzoic acid
• IUPAC Traditional name: 2-hydroxy-4-(3-methylbutanamido)benzoic acid
• Synonyms: 2-hydroxy-4-(3-methylbutanamido)benzoic acid

Database IDs

• PubChem SID: 162217392
• PubChem CID: 16775845

CALCULATED PROPERTIES

• Acid pKa: 2.876842
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.07370229
• LogD (pH = 7.4): -0.84041333
• Log P: 2.6470973
• Molar Refractivity: 63.9346 cm^3
• Polarizability: 23.713205 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true