2-(2-chlorophenyl)-2-[3-(4-methyl-1,3-thiazol-5-yl)propanamido]acetic acid

• ChemBase ID: 585105
• Molecular Formular: C15H15ClN2O3S
• Molecular Mass: 338.8092
• Monoisotopic Mass: 338.04919103
• SMILES: C(c1c(Cl)cccc1)(C(=O)O)NC(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(NC(c1ccccc1Cl)C(=O)O)CCc1scnc1C
• InChI: InChI=1S/C15H15ClN2O3S/c1-9-12(22-8-17-9)6-7-13(19)18-14(15(20)21)10-4-2-3-5-11(10)16/h2-5,8,14H,6-7H2,1H3,(H,18,19)(H,20,21)
• InChIKey: CMWYCHGHPJRTSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-2-[3-(4-methyl-1,3-thiazol-5-yl)propanamido]acetic acid
• IUPAC Traditional name: (2-chlorophenyl)[3-(4-methyl-1,3-thiazol-5-yl)propanamido]acetic acid
• Synonyms: (2-chlorophenyl){[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9719656
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.83753186
• LogD (pH = 7.4): -0.7834145
• Log P: 2.2637067
• Molar Refractivity: 83.6708 cm^3
• Polarizability: 32.356937 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.99
• LOG S: -3.37
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 6