2-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 818772
• Molecular Formular: C16H21NO4S
• Molecular Mass: 323.40724
• Monoisotopic Mass: 323.11912916
• SMILES: C(=O)(NC(C(=O)O)CCSC)c1cc(OCC(=C)C)ccc1
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)c1cccc(c1)OCC(=C)C
• InChI: InChI=1S/C16H21NO4S/c1-11(2)10-21-13-6-4-5-12(9-13)15(18)17-14(16(19)20)7-8-22-3/h4-6,9,14H,1,7-8,10H2,2-3H3,(H,17,18)(H,19,20)
• InChIKey: LAHBLNIKWIKJDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)-4-(methylsulfanyl)butanoic acid
• Synonyms: 2-({3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}amino)-4-(methylthio)butanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.52594
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.59594554
• LogD (pH = 7.4): -0.80480045
• Log P: 2.5626779
• Molar Refractivity: 87.6082 cm^3
• Polarizability: 33.759888 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.71
• LOG S: -3.87
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 9