(2R)-2-(2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetamido)-3-methylbutanoic acid

• ChemBase ID: 184107
• Molecular Formular: C26H27NO8
• Molecular Mass: 481.49448
• Monoisotopic Mass: 481.17366683
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)N[C@@H](C(=O)O)C(C)C)cc2)c1cc2c(OCCCO2)cc1
• Canonical SMILES: O=C(N[C@@H](C(=O)O)C(C)C)COc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C26H27NO8/c1-14(2)24(26(30)31)27-22(28)13-34-17-6-7-18-20(12-17)35-15(3)23(25(18)29)16-5-8-19-21(11-16)33-10-4-9-32-19/h5-8,11-12,14,24H,4,9-10,13H2,1-3H3,(H,27,28)(H,30,31)/t24-/m1/s1
• InChIKey: AJPHCNPBBKICTI-XMMPIXPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetamido)-3-methylbutanoic acid
• IUPAC Traditional name: (2R)-2-(2-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl]oxy}acetamido)-3-methylbutanoic acid

Database IDs

• PubChem SID: 164240017
• PubChem CID: 1778856

CALCULATED PROPERTIES

• Acid pKa: 3.2149239
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.5207593
• LogD (pH = 7.4): -0.6587608
• Log P: 2.7840216
• Molar Refractivity: 126.2229 cm^3
• Polarizability: 48.616 Å^3
• Polar Surface Area: 120.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds