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

• ChemBase ID: 216755
• Molecular Formular: C25H32N2O8
• Molecular Mass: 488.53018
• Monoisotopic Mass: 488.21586599
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C25H32N2O8/c1-12(2)21(23(30)31)27-18(28)10-26-19(29)11-33-17-9-16-15(7-8-25(5,6)35-16)22-20(17)13(3)14(4)24(32)34-22/h9,12,21H,7-8,10-11H2,1-6H3,(H,26,29)(H,27,28)(H,30,31)/t21-/m0/s1
• InChIKey: CDKRSRFPTYDWGL-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272665
• PubChem CID: 16406968

CALCULATED PROPERTIES

• Acid pKa: 3.5880334
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.1613479
• LogD (pH = 7.4): -1.278937
• Log P: 2.0682473
• Molar Refractivity: 125.2628 cm^3
• Polarizability: 48.757652 Å^3
• Polar Surface Area: 140.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds