2-hydroxy-5-({methyl[3-(phenylsulfanyl)propyl]amino}methyl)benzoic acid

• ChemBase ID: 624772
• Molecular Formular: C18H21NO3S
• Molecular Mass: 331.42924
• Monoisotopic Mass: 331.12421454
• SMILES: c1(C(=O)O)c(ccc(c1)CN(CCCSc1ccccc1)C)O
• Canonical SMILES: CN(Cc1ccc(c(c1)C(=O)O)O)CCCSc1ccccc1
• InChI: InChI=1S/C18H21NO3S/c1-19(10-5-11-23-15-6-3-2-4-7-15)13-14-8-9-17(20)16(12-14)18(21)22/h2-4,6-9,12,20H,5,10-11,13H2,1H3,(H,21,22)
• InChIKey: GUBJHWMOFIXDGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-({methyl[3-(phenylsulfanyl)propyl]amino}methyl)benzoic acid
• IUPAC Traditional name: 2-hydroxy-5-({methyl[3-(phenylsulfanyl)propyl]amino}methyl)benzoic acid
• Synonyms: 2-hydroxy-5-({methyl[3-(phenylthio)propyl]amino}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.3598707
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5736728
• LogD (pH = 7.4): 1.5641701
• Log P: 1.5735781
• Molar Refractivity: 95.6003 cm^3
• Polarizability: 36.6251 Å^3
• Polar Surface Area: 60.77 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: 2.68
• LOG S: -3.32
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 8