3-(1H-imidazol-4-yl)-2-{[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]formamido}propanoic acid

• ChemBase ID: 559319
• Molecular Formular: C14H18N4O3S
• Molecular Mass: 322.38272
• Monoisotopic Mass: 322.10996146
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NC(C(=O)O)Cc1nc[nH]c1
• Canonical SMILES: OC(=O)C(NC(=O)c1sc(nc1C)C(C)C)Cc1c[nH]cn1
• InChI: InChI=1S/C14H18N4O3S/c1-7(2)13-17-8(3)11(22-13)12(19)18-10(14(20)21)4-9-5-15-6-16-9/h5-7,10H,4H2,1-3H3,(H,15,16)(H,18,19)(H,20,21)
• InChIKey: MRFOXZMFRHCWDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-4-yl)-2-{[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]formamido}propanoic acid
• IUPAC Traditional name: 3-(1H-imidazol-4-yl)-2-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)formamido]propanoic acid
• Synonyms: N-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]histidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8134608
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.35045248
• LogD (pH = 7.4): -1.2085564
• Log P: -0.31511423
• Molar Refractivity: 80.8337 cm^3
• Polarizability: 30.741026 Å^3
• Polar Surface Area: 107.97 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: 0.19
• LOG S: -3.02
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 6