2-(4-amino-3-fluorophenyl)-2-[methyl(2-phenylethyl)amino]acetic acid

• ChemBase ID: 864458
• Molecular Formular: C17H19FN2O2
• Molecular Mass: 302.3433632
• Monoisotopic Mass: 302.14305608
• SMILES: c1(C(C(=O)O)N(CCc2ccccc2)C)cc(c(cc1)N)F
• Canonical SMILES: CN(C(c1ccc(c(c1)F)N)C(=O)O)CCc1ccccc1
• InChI: InChI=1S/C17H19FN2O2/c1-20(10-9-12-5-3-2-4-6-12)16(17(21)22)13-7-8-15(19)14(18)11-13/h2-8,11,16H,9-10,19H2,1H3,(H,21,22)
• InChIKey: QYPRZYPDWPZFLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-3-fluorophenyl)-2-[methyl(2-phenylethyl)amino]acetic acid
• IUPAC Traditional name: (4-amino-3-fluorophenyl)[methyl(2-phenylethyl)amino]acetic acid
• Synonyms: (4-amino-3-fluorophenyl)[methyl(2-phenylethyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.9912562
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.20091958
• LogD (pH = 7.4): 0.19995159
• Log P: 0.20114593
• Molar Refractivity: 84.715 cm^3
• Polarizability: 31.885517 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.99
• LOG S: -6.03
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 6