3-{2-[(3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid

• ChemBase ID: 194924
• Molecular Formular: C22H21NO6
• Molecular Mass: 395.40524
• Monoisotopic Mass: 395.1368874
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)NCCC(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1)NCCC(=O)O
• InChI: InChI=1S/C22H21NO6/c1-14-17-8-7-16(28-13-20(24)23-10-9-21(25)26)12-19(17)29-22(27)18(14)11-15-5-3-2-4-6-15/h2-8,12H,9-11,13H2,1H3,(H,23,24)(H,25,26)
• InChIKey: LUESWCNVQRWLSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid
• IUPAC Traditional name: 3-{2-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxy]acetamido}propanoic acid

Database IDs

• PubChem SID: 164250834
• PubChem CID: 1798450

CALCULATED PROPERTIES

• Acid pKa: 3.6526697
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6641961
• LogD (pH = 7.4): -0.8152074
• Log P: 2.508719
• Molar Refractivity: 104.9344 cm^3
• Polarizability: 40.608143 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds