2-(2-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}acetamido)acetic acid

• ChemBase ID: 199449
• Molecular Formular: C21H26N2O7
• Molecular Mass: 418.44034
• Monoisotopic Mass: 418.17400118
• SMILES: c12c(c(cc(=O)o2)CCCC)ccc(c1C)OC(C(=O)NCC(=O)NCC(=O)O)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)NCC(=O)NCC(=O)O)C
• InChI: InChI=1S/C21H26N2O7/c1-4-5-6-14-9-19(27)30-20-12(2)16(8-7-15(14)20)29-13(3)21(28)23-10-17(24)22-11-18(25)26/h7-9,13H,4-6,10-11H2,1-3H3,(H,22,24)(H,23,28)(H,25,26)
• InChIKey: LAHDARPHRNSSKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}acetamido)acetic acid
• IUPAC Traditional name: (2-{2-[(4-butyl-8-methyl-2-oxochromen-7-yl)oxy]propanamido}acetamido)acetic acid

Database IDs

• PubChem SID: 164255359
• PubChem CID: 3794150

CALCULATED PROPERTIES

• Acid pKa: 3.467353
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.4146468
• LogD (pH = 7.4): -1.7764993
• Log P: 1.6083914
• Molar Refractivity: 107.3235 cm^3
• Polarizability: 41.435783 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds