2-{2-[(4-butyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]propanamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

• ChemBase ID: 210417
• Molecular Formular: C28H30N2O7
• Molecular Mass: 506.547
• Monoisotopic Mass: 506.20530131
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(C(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O)C)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(cc(c2)C)OC(C(=O)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)C
• InChI: InChI=1S/C28H30N2O7/c1-4-5-6-17-12-25(32)37-24-10-15(2)9-23(26(17)24)36-16(3)27(33)30-22(28(34)35)11-18-14-29-21-8-7-19(31)13-20(18)21/h7-10,12-14,16,22,29,31H,4-6,11H2,1-3H3,(H,30,33)(H,34,35)
• InChIKey: QPOOMJOQGJEDNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4-butyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]propanamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-{2-[(4-butyl-7-methyl-2-oxochromen-5-yl)oxy]propanamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164266327
• PubChem CID: 4836638

CALCULATED PROPERTIES

• Acid pKa: 3.3462346
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.5950315
• LogD (pH = 7.4): 1.3150718
• Log P: 4.733962
• Molar Refractivity: 136.7003 cm^3
• Polarizability: 53.682545 Å^3
• Polar Surface Area: 137.95 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds