2-(2-{3-tert-butyl-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

• ChemBase ID: 208641
• Molecular Formular: C29H28N2O7
• Molecular Mass: 516.54182
• Monoisotopic Mass: 516.18965125
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C29H28N2O7/c1-14-17-9-20-21(29(2,3)4)13-37-24(20)11-25(17)38-28(36)18(14)10-26(33)31-23(27(34)35)7-15-12-30-22-6-5-16(32)8-19(15)22/h5-6,8-9,11-13,23,30,32H,7,10H2,1-4H3,(H,31,33)(H,34,35)
• InChIKey: VQVMCKTVRYRYFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{3-tert-butyl-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-(2-{3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164264551
• PubChem CID: 4834591

CALCULATED PROPERTIES

• Acid pKa: 3.463866
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.1953912
• LogD (pH = 7.4): 0.8329506
• Log P: 4.221815
• Molar Refractivity: 138.9449 cm^3
• Polarizability: 55.525185 Å^3
• Polar Surface Area: 141.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds