(2R)-3-(benzylsulfanyl)-2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid

• ChemBase ID: 207246
• Molecular Formular: C24H25NO6S
• Molecular Mass: 455.5234
• Monoisotopic Mass: 455.14025853
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)CSCc1ccccc1)C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)CSCc1ccccc1)COc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C24H25NO6S/c1-14-15(2)24(29)31-22-16(3)20(10-9-18(14)22)30-11-21(26)25-19(23(27)28)13-32-12-17-7-5-4-6-8-17/h4-10,19H,11-13H2,1-3H3,(H,25,26)(H,27,28)/t19-/m0/s1
• InChIKey: BUXIXEALVOWLDD-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(benzylsulfanyl)-2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid
• IUPAC Traditional name: (2R)-3-(benzylsulfanyl)-2-{2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]acetamido}propanoic acid

Database IDs

• PubChem SID: 164263156
• PubChem CID: 1778495

CALCULATED PROPERTIES

• Acid pKa: 3.5365996
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8753139
• LogD (pH = 7.4): 0.46764502
• Log P: 3.8317754
• Molar Refractivity: 122.1132 cm^3
• Polarizability: 47.273655 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