2-(2-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

• ChemBase ID: 209485
• Molecular Formular: C30H30N2O7
• Molecular Mass: 530.5684
• Monoisotopic Mass: 530.20530131
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC(C(=O)O)Cc1c3c([nH]c1)ccc(c3)O)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C30H30N2O7/c1-14-18-10-21-22(30(3,4)5)13-38-26(21)15(2)27(18)39-29(37)19(14)11-25(34)32-24(28(35)36)8-16-12-31-23-7-6-17(33)9-20(16)23/h6-7,9-10,12-13,24,31,33H,8,11H2,1-5H3,(H,32,34)(H,35,36)
• InChIKey: YGVVVYBQGCZBQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{3-tert-butyl-5,9-dimethyl-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-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164265395
• PubChem CID: 4835557

CALCULATED PROPERTIES

• Acid pKa: 3.474203
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.7187364
• LogD (pH = 7.4): 1.349307
• Log P: 4.7352366
• Molar Refractivity: 143.9861 cm^3
• Polarizability: 57.290443 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