2-[(4-hydroxyphenyl)formamido]-3-methylbutanoic acid

• ChemBase ID: 181448
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: N(C(=O)c1ccc(cc1)O)C(C(=O)O)C(C)C
• Canonical SMILES: CC(C(C(=O)O)NC(=O)c1ccc(cc1)O)C
• InChI: InChI=1S/C12H15NO4/c1-7(2)10(12(16)17)13-11(15)8-3-5-9(14)6-4-8/h3-7,10,14H,1-2H3,(H,13,15)(H,16,17)
• InChIKey: YPGXLNKTTHNTDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-hydroxyphenyl)formamido]-3-methylbutanoic acid
• IUPAC Traditional name: 2-[(4-hydroxyphenyl)formamido]-3-methylbutanoic acid

Database IDs

• PubChem SID: 164237358
• PubChem CID: 2847787

CALCULATED PROPERTIES

• Acid pKa: 3.523314
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.2915136
• LogD (pH = 7.4): -1.7247857
• Log P: 1.6782396
• Molar Refractivity: 61.5881 cm^3
• Polarizability: 23.541727 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds