(2S)-2-(2-{[3-(2-ethoxyphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetamido)-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 221170
• Molecular Formular: C24H25NO8S
• Molecular Mass: 487.5222
• Monoisotopic Mass: 487.13008777
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)N[C@H](C(=O)O)CCSC)cc2)Oc1c(OCC)cccc1
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1)occ(c2=O)Oc1ccccc1OCC
• InChI: InChI=1S/C24H25NO8S/c1-3-30-18-6-4-5-7-19(18)33-21-13-32-20-12-15(8-9-16(20)23(21)27)31-14-22(26)25-17(24(28)29)10-11-34-2/h4-9,12-13,17H,3,10-11,14H2,1-2H3,(H,25,26)(H,28,29)/t17-/m0/s1
• InChIKey: OBBHOFLAVJYLKS-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-{[3-(2-ethoxyphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetamido)-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-(2-{[3-(2-ethoxyphenoxy)-4-oxochromen-7-yl]oxy}acetamido)-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164277080
• PubChem CID: 42507297

CALCULATED PROPERTIES

• Acid pKa: 3.210908
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.5938266
• LogD (pH = 7.4): -0.5826397
• Log P: 2.8608668
• Molar Refractivity: 125.6611 cm^3
• Polarizability: 48.668133 Å^3
• Polar Surface Area: 120.39 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds