(2R)-3-(benzylsulfanyl)-2-{2-[(4-butyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid

• ChemBase ID: 207621
• Molecular Formular: C25H27NO6S
• Molecular Mass: 469.54998
• Monoisotopic Mass: 469.15590859
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@H](C(=O)O)CSCc1ccccc1)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OCC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C25H27NO6S/c1-2-3-9-18-12-24(28)32-22-13-19(10-11-20(18)22)31-14-23(27)26-21(25(29)30)16-33-15-17-7-5-4-6-8-17/h4-8,10-13,21H,2-3,9,14-16H2,1H3,(H,26,27)(H,29,30)/t21-/m0/s1
• InChIKey: PYKPWMUPWXHSML-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(benzylsulfanyl)-2-{2-[(4-butyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid
• IUPAC Traditional name: (2R)-3-(benzylsulfanyl)-2-{2-[(4-butyl-2-oxochromen-7-yl)oxy]acetamido}propanoic acid

Database IDs

• PubChem SID: 164263531
• PubChem CID: 16401885

CALCULATED PROPERTIES

• Acid pKa: 3.4420295
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2091782
• LogD (pH = 7.4): 0.86460507
• Log P: 4.25651
• Molar Refractivity: 126.5179 cm^3
• Polarizability: 49.183903 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds