(2R)-3-(methylsulfanyl)-N-(propan-2-yl)-2-[2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]propanamide

• ChemBase ID: 218398
• Molecular Formular: C25H34N2O6S
• Molecular Mass: 490.61226
• Monoisotopic Mass: 490.21375782
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)N[C@H](C(=O)NC(C)C)CSC)OC(CC1)(C)C
• Canonical SMILES: CSC[C@@H](C(=O)NC(C)C)NC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C25H34N2O6S/c1-13(2)26-23(29)17(12-34-7)27-20(28)11-31-19-10-18-16(8-9-25(5,6)33-18)22-21(19)14(3)15(4)24(30)32-22/h10,13,17H,8-9,11-12H2,1-7H3,(H,26,29)(H,27,28)/t17-/m0/s1
• InChIKey: RJXRLODFGIXWCY-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(methylsulfanyl)-N-(propan-2-yl)-2-[2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]propanamide
• IUPAC Traditional name: (2R)-N-isopropyl-3-(methylsulfanyl)-2-[2-({3,4,8,8-tetramethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]propanamide

Database IDs

• PubChem SID: 164274308
• PubChem CID: 16408366

CALCULATED PROPERTIES

• Acid pKa: 11.975502
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.911713
• LogD (pH = 7.4): 2.9117026
• Log P: 2.911713
• Molar Refractivity: 131.7273 cm^3
• Polarizability: 51.22773 Å^3
• Polar Surface Area: 102.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds