3-(1H-imidazol-4-yl)-2-[(2-propyl-1,3-thiazol-4-yl)formamido]propanoic acid

• ChemBase ID: 615187
• Molecular Formular: C13H16N4O3S
• Molecular Mass: 308.35614
• Monoisotopic Mass: 308.09431139
• SMILES: c1(nc(sc1)CCC)C(=O)NC(C(=O)O)Cc1nc[nH]c1
• Canonical SMILES: CCCc1nc(cs1)C(=O)NC(C(=O)O)Cc1c[nH]cn1
• InChI: InChI=1S/C13H16N4O3S/c1-2-3-11-16-10(6-21-11)12(18)17-9(13(19)20)4-8-5-14-7-15-8/h5-7,9H,2-4H2,1H3,(H,14,15)(H,17,18)(H,19,20)
• InChIKey: XUOCZMIOKVRKPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-4-yl)-2-[(2-propyl-1,3-thiazol-4-yl)formamido]propanoic acid
• IUPAC Traditional name: 3-(1H-imidazol-4-yl)-2-[(2-propyl-1,3-thiazol-4-yl)formamido]propanoic acid
• Synonyms: N-[(2-propyl-1,3-thiazol-4-yl)carbonyl]histidine

CALCULATED PROPERTIES

JChem

• H Donor: 3
• LogD (pH = 5.5): -0.3366626
• LogD (pH = 7.4): -1.192173
• Log P: -0.30578786
• Molar Refractivity: 76.1126 cm^3
• Polarizability: 28.993435 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.5143607
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 3
• Log P: -0.09
• LOG S: -2.67
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5