(2S)-2-(2-{4,9-dimethyl-7-oxo-3-phenyl-7H-furo[2,3-f]chromen-8-yl}acetamido)-3-methylbutanoic acid

• ChemBase ID: 216419
• Molecular Formular: C26H25NO6
• Molecular Mass: 447.4798
• Monoisotopic Mass: 447.16818753
• SMILES: c1(c2c3c(c(co3)c3ccccc3)c(cc2oc(=O)c1CC(=O)N[C@H](C(=O)O)C(C)C)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)c1ccccc1)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C26H25NO6/c1-13(2)23(25(29)30)27-20(28)11-17-15(4)22-19(33-26(17)31)10-14(3)21-18(12-32-24(21)22)16-8-6-5-7-9-16/h5-10,12-13,23H,11H2,1-4H3,(H,27,28)(H,29,30)/t23-/m0/s1
• InChIKey: FNPDMGMLZHUJJT-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-{4,9-dimethyl-7-oxo-3-phenyl-7H-furo[2,3-f]chromen-8-yl}acetamido)-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-(2-{4,9-dimethyl-7-oxo-3-phenylfuro[2,3-f]chromen-8-yl}acetamido)-3-methylbutanoic acid

Database IDs

• PubChem SID: 164272329
• PubChem CID: 16406762

CALCULATED PROPERTIES

• Acid pKa: 4.1111407
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8702621
• LogD (pH = 7.4): 1.181475
• Log P: 4.273378
• Molar Refractivity: 121.7656 cm^3
• Polarizability: 49.239418 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds