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

• ChemBase ID: 209826
• Molecular Formular: C26H26N2O7
• Molecular Mass: 478.49384
• Monoisotopic Mass: 478.17400118
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(C(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O)C)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(cc(c2)C)OC(C(=O)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)C
• InChI: InChI=1S/C26H26N2O7/c1-4-15-10-23(30)35-22-8-13(2)7-21(24(15)22)34-14(3)25(31)28-20(26(32)33)9-16-12-27-19-6-5-17(29)11-18(16)19/h5-8,10-12,14,20,27,29H,4,9H2,1-3H3,(H,28,31)(H,32,33)
• InChIKey: PXNSDLLOUZIXME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265736
• PubChem CID: 4835900

CALCULATED PROPERTIES

• Acid pKa: 3.346304
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.7059604
• LogD (pH = 7.4): 0.4259505
• Log P: 3.8448246
• Molar Refractivity: 127.4983 cm^3
• Polarizability: 50.00694 Å^3
• Polar Surface Area: 137.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds