4-acetamido-3-(2-ethylbutanamido)benzoic acid

• ChemBase ID: 5398
• Molecular Formular: C15H20N2O4
• Molecular Mass: 292.3303
• Monoisotopic Mass: 292.14230713
• SMILES: c1c(c(cc(c1)C(=O)O)NC(=O)C(CC)CC)NC(=O)C
• Canonical SMILES: CCC(C(=O)Nc1cc(ccc1NC(=O)C)C(=O)O)CC
• InChI: InChI=1S/C15H20N2O4/c1-4-10(5-2)14(19)17-13-8-11(15(20)21)6-7-12(13)16-9(3)18/h6-8,10H,4-5H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)
• InChIKey: USKXJFHTBQWXCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetamido-3-(2-ethylbutanamido)benzoic acid
• IUPAC Traditional name: 4-acetamido-3-(2-ethylbutanamido)benzoic acid
• Synonyms: 4-(N-ACETYLAMINO)-3-[N-(2-ETHYLBUTANOYLAMINO)]BENZOIC ACID

Database IDs

• PubChem SID: 99444233; 160968827
• PubChem CID: 1708

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7519002
• LogD (pH = 7.4): -0.9065754
• Log P: 2.238909
• Molar Refractivity: 81.4436 cm^3
• Polarizability: 29.821428 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 4.0234213

ALOGPS 2.1

• Log P: 1.22
• LOG S: -3.43
• Solubility (Water): 1.08e-01 g/l

DETAILS

DrugBank - DB07762

Drug information: experimental