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

• ChemBase ID: 207387
• Molecular Formular: C28H25NO6S
• Molecular Mass: 503.5662
• Monoisotopic Mass: 503.14025853
• SMILES: c12c(c(cc(=O)o1)c1ccccc1)ccc(c2C)OCC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)CSCc1ccccc1)COc1ccc2c(c1C)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C28H25NO6S/c1-18-24(13-12-21-22(14-26(31)35-27(18)21)20-10-6-3-7-11-20)34-15-25(30)29-23(28(32)33)17-36-16-19-8-4-2-5-9-19/h2-14,23H,15-17H2,1H3,(H,29,30)(H,32,33)/t23-/m0/s1
• InChIKey: AOEWKJQUSISLIB-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263297
• PubChem CID: 1779599

CALCULATED PROPERTIES

• Acid pKa: 3.5263994
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6037486
• LogD (pH = 7.4): 1.2026948
• Log P: 4.570029
• Molar Refractivity: 147.0268 cm^3
• Polarizability: 53.15759 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds