2-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}pentanoic acid

• ChemBase ID: 199090
• Molecular Formular: C26H29NO6
• Molecular Mass: 451.51156
• Monoisotopic Mass: 451.19948765
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)NC(C(=O)O)CCC)C)C)Cc1ccccc1
• Canonical SMILES: CCCC(C(=O)O)NC(=O)C(Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)C
• InChI: InChI=1S/C26H29NO6/c1-5-9-21(25(29)30)27-24(28)17(4)32-22-13-12-19-15(2)20(14-18-10-7-6-8-11-18)26(31)33-23(19)16(22)3/h6-8,10-13,17,21H,5,9,14H2,1-4H3,(H,27,28)(H,29,30)
• InChIKey: RWTNURFEKJPARC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}pentanoic acid
• IUPAC Traditional name: 2-{2-[(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]propanamido}pentanoic acid

Database IDs

• PubChem SID: 164255000
• PubChem CID: 3763113

CALCULATED PROPERTIES

• Acid pKa: 3.539491
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9360695
• LogD (pH = 7.4): 1.5265348
• Log P: 4.889747
• Molar Refractivity: 123.389 cm^3
• Polarizability: 47.88094 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds