2-(4-tert-butylphenyl)-2-{methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}acetic acid

• ChemBase ID: 754276
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: n1(c(ncc1)C)CCN(C(C(=O)O)c1ccc(C(C)(C)C)cc1)C
• Canonical SMILES: CN(C(c1ccc(cc1)C(C)(C)C)C(=O)O)CCn1ccnc1C
• InChI: InChI=1S/C19H27N3O2/c1-14-20-10-11-22(14)13-12-21(5)17(18(23)24)15-6-8-16(9-7-15)19(2,3)4/h6-11,17H,12-13H2,1-5H3,(H,23,24)
• InChIKey: UVODNIZCPAKEML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylphenyl)-2-{methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}acetic acid
• IUPAC Traditional name: (4-tert-butylphenyl)({methyl[2-(2-methylimidazol-1-yl)ethyl]amino})acetic acid
• Synonyms: (4-tert-butylphenyl){methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.6582816
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.53655165
• LogD (pH = 7.4): 0.320471
• Log P: 0.46608242
• Molar Refractivity: 95.4777 cm^3
• Polarizability: 36.94567 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.88
• LOG S: -6.99
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 7