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

• ChemBase ID: 205177
• Molecular Formular: C21H19NO6S
• Molecular Mass: 413.44366
• Monoisotopic Mass: 413.09330833
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)N[C@H](C(=O)O)CSC)cc2)c1ccccc1
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C21H19NO6S/c1-29-12-17(21(25)26)22-19(23)11-27-14-7-8-15-16(13-5-3-2-4-6-13)10-20(24)28-18(15)9-14/h2-10,17H,11-12H2,1H3,(H,22,23)(H,25,26)/t17-/m0/s1
• InChIKey: GTFUKIBPIIVERM-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261087
• PubChem CID: 1772164

CALCULATED PROPERTIES

• Acid pKa: 3.2167704
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.17438768
• LogD (pH = 7.4): -1.0065374
• Log P: 2.4359124
• Molar Refractivity: 117.3238 cm^3
• Polarizability: 41.831585 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds