2-[(2-{[3,3-dimethyl-1-(pyridin-3-yl)butyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase ID: 658980
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: C(=O)(c1c(NCC(=O)O)cccc1)NC(c1cnccc1)CC(C)(C)C
• Canonical SMILES: OC(=O)CNc1ccccc1C(=O)NC(c1cccnc1)CC(C)(C)C
• InChI: InChI=1S/C20H25N3O3/c1-20(2,3)11-17(14-7-6-10-21-12-14)23-19(26)15-8-4-5-9-16(15)22-13-18(24)25/h4-10,12,17,22H,11,13H2,1-3H3,(H,23,26)(H,24,25)
• InChIKey: JJWFXKOGMUHNDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-{[3,3-dimethyl-1-(pyridin-3-yl)butyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC Traditional name: [(2-{[3,3-dimethyl-1-(pyridin-3-yl)butyl]carbamoyl}phenyl)amino]acetic acid
• Synonyms: [(2-{[(3,3-dimethyl-1-pyridin-3-ylbutyl)amino]carbonyl}phenyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6608965
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4906652
• LogD (pH = 7.4): -0.066929944
• Log P: 2.1701312
• Molar Refractivity: 101.3347 cm^3
• Polarizability: 38.240475 Å^3
• Polar Surface Area: 91.32 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: 3.21
• LOG S: -3.23
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 8