(2R)-3-(benzylsulfanyl)-2-[2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]propanoic acid

• ChemBase ID: 215327
• Molecular Formular: C27H29NO7S
• Molecular Mass: 511.58666
• Monoisotopic Mass: 511.16647327
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)CSCc1ccccc1)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C27H29NO7S/c1-16-11-23(30)34-25-18-9-10-27(2,3)35-20(18)12-21(24(16)25)33-13-22(29)28-19(26(31)32)15-36-14-17-7-5-4-6-8-17/h4-8,11-12,19H,9-10,13-15H2,1-3H3,(H,28,29)(H,31,32)/t19-/m0/s1
• InChIKey: QXYBUXFLRBFIQA-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(benzylsulfanyl)-2-[2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]propanoic acid
• IUPAC Traditional name: (2R)-3-(benzylsulfanyl)-2-[2-({4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]propanoic acid

Database IDs

• PubChem SID: 164271237
• PubChem CID: 16405930

CALCULATED PROPERTIES

• Acid pKa: 3.2214005
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6895752
• LogD (pH = 7.4): 0.5051379
• Log P: 3.946741
• Molar Refractivity: 136.1457 cm^3
• Polarizability: 52.761005 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds