(2S)-2-(2-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)-3-methylbutanoic acid

• ChemBase ID: 206599
• Molecular Formular: C26H25NO6
• Molecular Mass: 447.4798
• Monoisotopic Mass: 447.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)c1ccccc1)c2)C)CC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C26H25NO6/c1-13(2)24(25(29)30)27-22(28)11-18-14(3)17-10-19-21(12-20(17)33-26(18)31)32-15(4)23(19)16-8-6-5-7-9-16/h5-10,12-13,24H,11H2,1-4H3,(H,27,28)(H,29,30)/t24-/m0/s1
• InChIKey: AVIBNPAURSHTAY-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-(2-{2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamido)-3-methylbutanoic acid

Database IDs

• PubChem SID: 164262509
• PubChem CID: 1776083

CALCULATED PROPERTIES

• Acid pKa: 3.4789732
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9476331
• LogD (pH = 7.4): 0.5779577
• Log P: 3.959518
• Molar Refractivity: 121.8741 cm^3
• Polarizability: 49.23561 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