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

• ChemBase ID: 205950
• Molecular Formular: C21H19NO6S
• Molecular Mass: 413.44366
• Monoisotopic Mass: 413.09330833
• SMILES: o1c2c(ccc1=O)ccc(c2)OCC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)CSCc1ccccc1)COc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C21H19NO6S/c23-19(11-27-16-8-6-15-7-9-20(24)28-18(15)10-16)22-17(21(25)26)13-29-12-14-4-2-1-3-5-14/h1-10,17H,11-13H2,(H,22,23)(H,25,26)/t17-/m0/s1
• InChIKey: OZZCVEAXKDOQHZ-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261860
• PubChem CID: 1806243

CALCULATED PROPERTIES

• Acid pKa: 3.4490447
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.58280426
• LogD (pH = 7.4): -0.7665798
• Log P: 2.623409
• Molar Refractivity: 108.4329 cm^3
• Polarizability: 41.842133 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds