2-[methyl(2-methylpropyl)amino]-2-{4-[(pyrrolidine-1-carbonyl)amino]phenyl}acetic acid

• ChemBase ID: 414834
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: C(=O)(N1CCCC1)Nc1ccc(C(N(CC(C)C)C)C(=O)O)cc1
• Canonical SMILES: CC(CN(C(c1ccc(cc1)NC(=O)N1CCCC1)C(=O)O)C)C
• InChI: InChI=1S/C18H27N3O3/c1-13(2)12-20(3)16(17(22)23)14-6-8-15(9-7-14)19-18(24)21-10-4-5-11-21/h6-9,13,16H,4-5,10-12H2,1-3H3,(H,19,24)(H,22,23)
• InChIKey: PCRCDDOOXIAVTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(2-methylpropyl)amino]-2-{4-[(pyrrolidine-1-carbonyl)amino]phenyl}acetic acid
• IUPAC Traditional name: [methyl(2-methylpropyl)amino][4-(pyrrolidine-1-carbonylamino)phenyl]acetic acid
• Synonyms: [isobutyl(methyl)amino]{4-[(pyrrolidin-1-ylcarbonyl)amino]phenyl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2447194
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.12453393
• LogD (pH = 7.4): -0.1252111
• Log P: -0.124539465
• Molar Refractivity: 95.0489 cm^3
• Polarizability: 36.06795 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.37
• LOG S: -5.72
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 6