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

• ChemBase ID: 216436
• Molecular Formular: C22H27NO7S
• Molecular Mass: 449.51728
• Monoisotopic Mass: 449.15082321
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)N[C@H](C(=O)O)CSC)OC(CC1)(C)C
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C22H27NO7S/c1-11-12(2)21(27)29-19-13-6-7-22(3,4)30-15(13)8-16(18(11)19)28-9-17(24)23-14(10-31-5)20(25)26/h8,14H,6-7,9-10H2,1-5H3,(H,23,24)(H,25,26)/t14-/m0/s1
• InChIKey: AGEULVVWOXRTAK-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272346
• PubChem CID: 16406775

CALCULATED PROPERTIES

• Acid pKa: 2.991251
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.25105304
• LogD (pH = 7.4): -0.754027
• Log P: 2.7215965
• Molar Refractivity: 115.841 cm^3
• Polarizability: 45.054626 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds