3-(3-{[(4-fluorophenyl)methyl]sulfanyl}propanamido)hexanoic acid

• ChemBase ID: 852814
• Molecular Formular: C16H22FNO3S
• Molecular Mass: 327.4141832
• Monoisotopic Mass: 327.13044279
• SMILES: C(=O)(NC(CC(=O)O)CCC)CCSCc1ccc(F)cc1
• Canonical SMILES: CCCC(CC(=O)O)NC(=O)CCSCc1ccc(cc1)F
• InChI: InChI=1S/C16H22FNO3S/c1-2-3-14(10-16(20)21)18-15(19)8-9-22-11-12-4-6-13(17)7-5-12/h4-7,14H,2-3,8-11H2,1H3,(H,18,19)(H,20,21)
• InChIKey: WAOHZAGTKMTHMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-{[(4-fluorophenyl)methyl]sulfanyl}propanamido)hexanoic acid
• IUPAC Traditional name: 3-(3-{[(4-fluorophenyl)methyl]sulfanyl}propanamido)hexanoic acid
• Synonyms: 3-({3-[(4-fluorobenzyl)thio]propanoyl}amino)hexanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.549674
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.118256
• LogD (pH = 7.4): 0.3452007
• Log P: 3.1135902
• Molar Refractivity: 85.6498 cm^3
• Polarizability: 33.22488 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.48
• LOG S: -4.56
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 10