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

• ChemBase ID: 205535
• Molecular Formular: C26H29NO6S
• Molecular Mass: 483.57656
• Monoisotopic Mass: 483.17155865
• SMILES: c12c(c(cc(=O)o1)CCCC)ccc(c2C)OCC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C26H29NO6S/c1-3-4-10-19-13-24(29)33-25-17(2)22(12-11-20(19)25)32-14-23(28)27-21(26(30)31)16-34-15-18-8-6-5-7-9-18/h5-9,11-13,21H,3-4,10,14-16H2,1-2H3,(H,27,28)(H,30,31)/t21-/m0/s1
• InChIKey: QBXZJLPUQMOISO-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261445
• PubChem CID: 16401398

CALCULATED PROPERTIES

• Acid pKa: 3.5373461
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8141882
• LogD (pH = 7.4): 1.406037
• Log P: 4.769931
• Molar Refractivity: 131.5591 cm^3
• Polarizability: 50.947662 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