(2S)-2-acetamido-3-{1-[6-(trifluoromethyl)pyridin-3-yl]-1H-imidazol-4-yl}propanoic acid

• ChemBase ID: 745649
• Molecular Formular: C14H13F3N4O3
• Molecular Mass: 342.2732296
• Monoisotopic Mass: 342.09397496
• SMILES: n1(cnc(c1)C[C@@H](C(=O)O)NC(=O)C)c1cnc(C(F)(F)F)cc1
• Canonical SMILES: CC(=O)N[C@H](C(=O)O)Cc1ncn(c1)c1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C14H13F3N4O3/c1-8(22)20-11(13(23)24)4-9-6-21(7-19-9)10-2-3-12(18-5-10)14(15,16)17/h2-3,5-7,11H,4H2,1H3,(H,20,22)(H,23,24)/t11-/m0/s1
• InChIKey: YZNMMVNUHMTAOU-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-acetamido-3-{1-[6-(trifluoromethyl)pyridin-3-yl]-1H-imidazol-4-yl}propanoic acid
• IUPAC Traditional name: (2S)-2-acetamido-3-{1-[6-(trifluoromethyl)pyridin-3-yl]imidazol-4-yl}propanoic acid
• Synonyms: N-acetyl-1-[6-(trifluoromethyl)pyridin-3-yl]-L-histidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3368971
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.64840204
• LogD (pH = 7.4): -1.890229
• Log P: -0.56800234
• Molar Refractivity: 85.3755 cm^3
• Polarizability: 28.773615 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.02
• LOG S: -3.02
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 5