(2R)-3-(benzylsulfanyl)-2-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}propanoic acid

• ChemBase ID: 207095
• Molecular Formular: C25H27NO6S
• Molecular Mass: 469.54998
• Monoisotopic Mass: 469.15590859
• SMILES: c12c(c(cc(=O)o1)CCC)ccc(c2C)OCC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C25H27NO6S/c1-3-7-18-12-23(28)32-24-16(2)21(11-10-19(18)24)31-13-22(27)26-20(25(29)30)15-33-14-17-8-5-4-6-9-17/h4-6,8-12,20H,3,7,13-15H2,1-2H3,(H,26,27)(H,29,30)/t20-/m0/s1
• InChIKey: XOCVFOWTRNFSPR-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(benzylsulfanyl)-2-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}propanoic acid
• IUPAC Traditional name: (2R)-3-(benzylsulfanyl)-2-{2-[(8-methyl-2-oxo-4-propylchromen-7-yl)oxy]acetamido}propanoic acid

Database IDs

• PubChem SID: 164263005
• PubChem CID: 1778016

CALCULATED PROPERTIES

• Acid pKa: 3.5373492
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3696225
• LogD (pH = 7.4): 0.96146935
• Log P: 4.325362
• Molar Refractivity: 126.9581 cm^3
• Polarizability: 49.110386 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds