3-{2-[(4-methylphenyl)carbamoyl]acetamido}hexanoic acid

• ChemBase ID: 395040
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: C(=O)(CC(=O)NC(CC(=O)O)CCC)Nc1ccc(cc1)C
• Canonical SMILES: CCCC(CC(=O)O)NC(=O)CC(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C16H22N2O4/c1-3-4-13(9-16(21)22)18-15(20)10-14(19)17-12-7-5-11(2)6-8-12/h5-8,13H,3-4,9-10H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)
• InChIKey: HOLXAIXRSZAKEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4-methylphenyl)carbamoyl]acetamido}hexanoic acid
• IUPAC Traditional name: 3-{2-[(4-methylphenyl)carbamoyl]acetamido}hexanoic acid
• Synonyms: 3-({3-[(4-methylphenyl)amino]-3-oxopropanoyl}amino)hexanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1550183
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.77065647
• LogD (pH = 7.4): -0.9315514
• Log P: 2.1320016
• Molar Refractivity: 83.353 cm^3
• Polarizability: 31.619751 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.17
• LOG S: -3.29
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 8