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

• ChemBase ID: 217523
• Molecular Formular: C27H29NO7
• Molecular Mass: 479.52166
• Monoisotopic Mass: 479.19440227
• SMILES: c12c(cc(=O)oc1c1c(cc2OCC(=O)N[C@H](C(=O)O)C(C)C)OC(CC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)COc1cc2OC(C)(C)CCc2c2c1c(cc(=O)o2)c1ccccc1
• InChI: InChI=1S/C27H29NO7/c1-15(2)24(26(31)32)28-21(29)14-33-20-13-19-17(10-11-27(3,4)35-19)25-23(20)18(12-22(30)34-25)16-8-6-5-7-9-16/h5-9,12-13,15,24H,10-11,14H2,1-4H3,(H,28,29)(H,31,32)/t24-/m0/s1
• InChIKey: REYCGELDZRZSBP-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273433
• PubChem CID: 16407533

CALCULATED PROPERTIES

• Acid pKa: 3.0676782
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5112665
• LogD (pH = 7.4): 0.4457976
• Log P: 3.9117842
• Molar Refractivity: 137.3729 cm^3
• Polarizability: 49.685436 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