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

• ChemBase ID: 734239
• Molecular Formular: C17H19ClN2O3S
• Molecular Mass: 366.86236
• Monoisotopic Mass: 366.08049116
• SMILES: n1c(c(sc1)CCC(=O)NCC(CC(=O)O)c1ccc(cc1)Cl)C
• Canonical SMILES: O=C(CCc1scnc1C)NCC(c1ccc(cc1)Cl)CC(=O)O
• InChI: InChI=1S/C17H19ClN2O3S/c1-11-15(24-10-20-11)6-7-16(21)19-9-13(8-17(22)23)12-2-4-14(18)5-3-12/h2-5,10,13H,6-9H2,1H3,(H,19,21)(H,22,23)
• InChIKey: QWXYTIMUQGISJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.636791
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5762025
• LogD (pH = 7.4): -0.20007606
• Log P: 2.5013773
• Molar Refractivity: 93.3339 cm^3
• Polarizability: 36.009094 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.61
• LOG S: -3.25
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 8