(2R)-2-{2-[(4-butyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}-3-(methylsulfanyl)propanoic acid

• ChemBase ID: 205852
• Molecular Formular: C20H25NO6S
• Molecular Mass: 407.4806
• Monoisotopic Mass: 407.14025853
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)N[C@H](C(=O)O)CSC)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OCC(=O)N[C@H](C(=O)O)CSC)cc(c2)C
• InChI: InChI=1S/C20H25NO6S/c1-4-5-6-13-9-18(23)27-16-8-12(2)7-15(19(13)16)26-10-17(22)21-14(11-28-3)20(24)25/h7-9,14H,4-6,10-11H2,1-3H3,(H,21,22)(H,24,25)/t14-/m0/s1
• InChIKey: FVABWHFFOCRHJJ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{2-[(4-butyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}-3-(methylsulfanyl)propanoic acid
• IUPAC Traditional name: (2R)-2-{2-[(4-butyl-7-methyl-2-oxochromen-5-yl)oxy]acetamido}-3-(methylsulfanyl)propanoic acid

Database IDs

• PubChem SID: 164261762
• PubChem CID: 1775136

CALCULATED PROPERTIES

• Acid pKa: 3.15875
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.83329165
• LogD (pH = 7.4): -0.30318683
• Log P: 3.1492357
• Molar Refractivity: 106.8973 cm^3
• Polarizability: 41.394604 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