2-({2-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]phenyl}amino)acetic acid

• ChemBase ID: 469749
• Molecular Formular: C13H18N2O4
• Molecular Mass: 266.29302
• Monoisotopic Mass: 266.12665707
• SMILES: C(=O)(c1c(NCC(=O)O)cccc1)NC(CO)(C)C
• Canonical SMILES: OCC(NC(=O)c1ccccc1NCC(=O)O)(C)C
• InChI: InChI=1S/C13H18N2O4/c1-13(2,8-16)15-12(19)9-5-3-4-6-10(9)14-7-11(17)18/h3-6,14,16H,7-8H2,1-2H3,(H,15,19)(H,17,18)
• InChIKey: WDYCDTDQRDJIOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]phenyl}amino)acetic acid
• IUPAC Traditional name: ({2-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]phenyl}amino)acetic acid
• Synonyms: [(2-{[(2-hydroxy-1,1-dimethylethyl)amino]carbonyl}phenyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.035598
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.8209261
• LogD (pH = 7.4): -2.4824016
• Log P: 0.6553733
• Molar Refractivity: 71.6608 cm^3
• Polarizability: 26.547514 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.72
• LOG S: -1.76
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 6