3-[(3S)-3-carboxy-3-methylpropyl]-4-hydroxybenzoic acid

• ChemBase ID: 305908
• Molecular Formular: C12H14O5
• Molecular Mass: 238.23656
• Monoisotopic Mass: 238.08412355
• SMILES: c1(ccc(c(c1)CC[C@@H](C(=O)O)C)O)C(=O)O
• Canonical SMILES: C[C@H](C(=O)O)CCc1cc(ccc1O)C(=O)O
• InChI: InChI=1S/C12H14O5/c1-7(11(14)15)2-3-8-6-9(12(16)17)4-5-10(8)13/h4-7,13H,2-3H2,1H3,(H,14,15)(H,16,17)/t7-/m0/s1
• InChIKey: XUUMDNQNKHVMMV-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S)-3-carboxy-3-methylpropyl]-4-hydroxybenzoic acid
• IUPAC Traditional name: 3-[(3S)-3-carboxy-3-methylpropyl]-4-hydroxybenzoic acid
• Synonyms: BBP02558

CALCULATED PROPERTIES

• Acid pKa: 3.6274111
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.5605203
• LogD (pH = 7.4): -3.8288493
• Log P: 2.3971353
• Molar Refractivity: 60.3792 cm^3
• Polarizability: 23.058804 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder