2-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]-2-phenylacetic acid

• ChemBase ID: 201858
• Molecular Formular: C22H21NO6
• Molecular Mass: 395.40524
• Monoisotopic Mass: 395.1368874
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)NC(C(=O)O)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1)C(=O)O)CCc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C22H21NO6/c1-12-15-8-10-17(24)13(2)20(15)29-22(28)16(12)9-11-18(25)23-19(21(26)27)14-6-4-3-5-7-14/h3-8,10,19,24H,9,11H2,1-2H3,(H,23,25)(H,26,27)
• InChIKey: VGKHXNSUOACOBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]-2-phenylacetic acid
• IUPAC Traditional name: [3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido](phenyl)acetic acid

Database IDs

• PubChem SID: 164257768
• PubChem CID: 5900055

CALCULATED PROPERTIES

• Acid pKa: 3.4802237
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0767012
• LogD (pH = 7.4): -0.3535707
• Log P: 3.0882025
• Molar Refractivity: 105.2386 cm^3
• Polarizability: 40.46267 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds