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

• ChemBase ID: 204951
• Molecular Formular: C22H21NO7S
• Molecular Mass: 443.46964
• Monoisotopic Mass: 443.10387302
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)N[C@H](C(=O)O)CSC)cc2)c1ccc(cc1)OC
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)cc2c1ccc(cc1)OC
• InChI: InChI=1S/C22H21NO7S/c1-28-14-5-3-13(4-6-14)17-10-21(25)30-19-9-15(7-8-16(17)19)29-11-20(24)23-18(12-31-2)22(26)27/h3-10,18H,11-12H2,1-2H3,(H,23,24)(H,26,27)/t18-/m0/s1
• InChIKey: IWYHHRDSNSGTDZ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260861
• PubChem CID: 1771446

CALCULATED PROPERTIES

• Acid pKa: 3.217056
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.016985267
• LogD (pH = 7.4): -1.1641569
• Log P: 2.2782412
• Molar Refractivity: 123.787 cm^3
• Polarizability: 44.371967 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds