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

• ChemBase ID: 184793
• Molecular Formular: C22H21NO6S
• Molecular Mass: 427.47024
• Monoisotopic Mass: 427.1089584
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@H](C(=O)O)CSCc1ccccc1)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)CSCc1ccccc1)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C22H21NO6S/c1-14-9-21(25)29-19-10-16(7-8-17(14)19)28-11-20(24)23-18(22(26)27)13-30-12-15-5-3-2-4-6-15/h2-10,18H,11-13H2,1H3,(H,23,24)(H,26,27)/t18-/m0/s1
• InChIKey: NORKNFDIRMALMQ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240703
• PubChem CID: 1788030

CALCULATED PROPERTIES

• Acid pKa: 3.4431896
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.87658453
• LogD (pH = 7.4): -0.4687854
• Log P: 2.9228036
• Molar Refractivity: 112.7149 cm^3
• Polarizability: 43.675797 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds