(2S)-2-hydroxy-4-[5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]butanoic acid

• ChemBase ID: 375541
• Molecular Formular: C16H16N4O3
• Molecular Mass: 312.32324
• Monoisotopic Mass: 312.12224039
• SMILES: c1(c(ncn1CC[C@@H](C(=O)O)O)c1ccccc1)c1ncc[nH]1
• Canonical SMILES: OC(=O)[C@H](CCn1cnc(c1c1ncc[nH]1)c1ccccc1)O
• InChI: InChI=1S/C16H16N4O3/c21-12(16(22)23)6-9-20-10-19-13(11-4-2-1-3-5-11)14(20)15-17-7-8-18-15/h1-5,7-8,10,12,21H,6,9H2,(H,17,18)(H,22,23)/t12-/m0/s1
• InChIKey: XCPPMPAGTVVGPQ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-hydroxy-4-[5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]butanoic acid
• IUPAC Traditional name: (2S)-2-hydroxy-4-[5-(1H-imidazol-2-yl)-4-phenylimidazol-1-yl]butanoic acid
• Synonyms: (2S)-2-hydroxy-4-(5'-phenyl-1H,3'H-2,4'-biimidazol-3'-yl)butanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7072036
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.4142431
• LogD (pH = 7.4): -1.80884
• Log P: -0.31780732
• Molar Refractivity: 93.5952 cm^3
• Polarizability: 33.66634 Å^3
• Polar Surface Area: 104.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.47
• LOG S: -3.19
• Polar Surface Area: 104.03 Å^2
• Rotatable Bonds: 6