3-(4-carboxy-4-ethylbutanamido)benzoic acid

• ChemBase ID: 192361
• Molecular Formular: C14H17NO5
• Molecular Mass: 279.28848
• Monoisotopic Mass: 279.11067265
• SMILES: C(=O)(c1cc(NC(=O)CCC(C(=O)O)CC)ccc1)O
• Canonical SMILES: CCC(C(=O)O)CCC(=O)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H17NO5/c1-2-9(13(17)18)6-7-12(16)15-11-5-3-4-10(8-11)14(19)20/h3-5,8-9H,2,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)
• InChIKey: YTWWJFHXEWQKLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-carboxy-4-ethylbutanamido)benzoic acid
• IUPAC Traditional name: 3-(4-carboxy-4-ethylbutanamido)benzoic acid

Database IDs

• PubChem SID: 164248271
• PubChem CID: 3237482

CALCULATED PROPERTIES

• Acid pKa: 3.652857
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.72284836
• LogD (pH = 7.4): -4.0088005
• Log P: 2.1255255
• Molar Refractivity: 72.847 cm^3
• Polarizability: 27.337635 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds