3-(2-ethylbutanamido)-2-methylbenzoic acid

• ChemBase ID: 312170
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: N(C(=O)C(CC)CC)c1c(c(C(=O)O)ccc1)C
• Canonical SMILES: CCC(C(=O)Nc1cccc(c1C)C(=O)O)CC
• InChI: InChI=1S/C14H19NO3/c1-4-10(5-2)13(16)15-12-8-6-7-11(9(12)3)14(17)18/h6-8,10H,4-5H2,1-3H3,(H,15,16)(H,17,18)
• InChIKey: WALFTDUXXOUBEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 890993-40-5
• MDL Number: MFCD07114963

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8329371
• LogD (pH = 7.4): 0.26212096
• Log P: 3.5146198
• Molar Refractivity: 71.6218 cm^3
• Polarizability: 26.669817 Å^3
• Polar Surface Area: 66.4 Å^2