(2S)-3-phenyl-2-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamido)propanoic acid

• ChemBase ID: 219467
• Molecular Formular: C26H27NO6
• Molecular Mass: 449.49568
• Monoisotopic Mass: 449.18383759
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C26H27NO6/c1-15-18-12-17-9-10-26(2,3)33-21(17)14-22(18)32-25(31)19(15)13-23(28)27-20(24(29)30)11-16-7-5-4-6-8-16/h4-8,12,14,20H,9-11,13H2,1-3H3,(H,27,28)(H,29,30)/t20-/m0/s1
• InChIKey: AILRORDLONJYKG-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-phenyl-2-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamido)propanoic acid
• IUPAC Traditional name: (2S)-3-phenyl-2-(2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamido)propanoic acid

Database IDs

• PubChem SID: 164275377
• PubChem CID: 16409373

CALCULATED PROPERTIES

• Acid pKa: 3.5019393
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7565655
• LogD (pH = 7.4): 0.37157097
• Log P: 3.7463765
• Molar Refractivity: 121.8013 cm^3
• Polarizability: 47.156506 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds