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

• ChemBase ID: 207034
• Molecular Formular: C23H23NO6S
• Molecular Mass: 441.49682
• Monoisotopic Mass: 441.12460846
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@H](C(=O)O)CSCc1ccccc1)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OCC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C23H23NO6S/c1-2-16-10-22(26)30-20-11-17(8-9-18(16)20)29-12-21(25)24-19(23(27)28)14-31-13-15-6-4-3-5-7-15/h3-11,19H,2,12-14H2,1H3,(H,24,25)(H,27,28)/t19-/m0/s1
• InChIKey: GYBMOBHUXDKASR-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262944
• PubChem CID: 1777839

CALCULATED PROPERTIES

• Acid pKa: 3.44212
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3201278
• LogD (pH = 7.4): -0.024507627
• Log P: 3.3673723
• Molar Refractivity: 117.3159 cm^3
• Polarizability: 45.510983 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