3-(2-ethylbutanamido)benzoic acid

• ChemBase ID: 58303
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: C(=O)(Nc1cc(C(=O)O)ccc1)C(CC)CC
• Canonical SMILES: CCC(C(=O)Nc1cccc(c1)C(=O)O)CC
• InChI: InChI=1S/C13H17NO3/c1-3-9(4-2)12(15)14-11-7-5-6-10(8-11)13(16)17/h5-9H,3-4H2,1-2H3,(H,14,15)(H,16,17)
• InChIKey: UROVTCQGMDLCEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethylbutanamido)benzoic acid
• IUPAC Traditional name: 3-(2-ethylbutanamido)benzoic acid
• Synonyms: 3-[(2-Ethylbutanoyl)amino]benzoic acid

Database IDs

• CAS Number: 915923-97-6
• MDL Number: MFCD07364799
• PubChem SID: 162063066
• PubChem CID: 4778016

CALCULATED PROPERTIES

• Acid pKa: 3.9195998
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4143893
• LogD (pH = 7.4): -0.20215651
• Log P: 3.0011985
• Molar Refractivity: 66.5806 cm^3
• Polarizability: 24.906591 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false