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

• ChemBase ID: 206420
• Molecular Formular: C20H25NO6S
• Molecular Mass: 407.4806
• Monoisotopic Mass: 407.14025853
• SMILES: c12c(c(cc(=O)o1)CCCC)ccc(c2C)OCC(=O)N[C@H](C(=O)O)CSC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)CSC
• InChI: InChI=1S/C20H25NO6S/c1-4-5-6-13-9-18(23)27-19-12(2)16(8-7-14(13)19)26-10-17(22)21-15(11-28-3)20(24)25/h7-9,15H,4-6,10-11H2,1-3H3,(H,21,22)(H,24,25)/t15-/m0/s1
• InChIKey: GQEBSUGFYRNWQN-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262330
• PubChem CID: 1775485

CALCULATED PROPERTIES

• Acid pKa: 3.3629365
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0262638
• LogD (pH = 7.4): -0.2627559
• Log P: 3.1492357
• Molar Refractivity: 106.8973 cm^3
• Polarizability: 41.394543 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds