3-(1H-imidazol-4-yl)-2-[3-(4-methyl-1,3-thiazol-5-yl)propanamido]propanoic acid

• ChemBase ID: 673020
• Molecular Formular: C13H16N4O3S
• Molecular Mass: 308.35614
• Monoisotopic Mass: 308.09431139
• SMILES: n1c(c(sc1)CCC(=O)NC(C(=O)O)Cc1nc[nH]c1)C
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]cn1)CCc1scnc1C
• InChI: InChI=1S/C13H16N4O3S/c1-8-11(21-7-16-8)2-3-12(18)17-10(13(19)20)4-9-5-14-6-15-9/h5-7,10H,2-4H2,1H3,(H,14,15)(H,17,18)(H,19,20)
• InChIKey: FFHQYLKCTVVCLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-4-yl)-2-[3-(4-methyl-1,3-thiazol-5-yl)propanamido]propanoic acid
• IUPAC Traditional name: 3-(1H-imidazol-4-yl)-2-[3-(4-methyl-1,3-thiazol-5-yl)propanamido]propanoic acid
• Synonyms: N-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]histidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9251482
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2899977
• LogD (pH = 7.4): -2.1479201
• Log P: -1.2554004
• Molar Refractivity: 75.998 cm^3
• Polarizability: 29.180046 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.8
• LOG S: -2.07
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 7