2-{2-[(2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-phenylpropanoic acid

• ChemBase ID: 182497
• Molecular Formular: C20H17NO6
• Molecular Mass: 367.35208
• Monoisotopic Mass: 367.10558727
• SMILES: o1c2c(ccc1=O)ccc(c2)OCC(=O)NC(C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccccc1)COc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C20H17NO6/c22-18(21-16(20(24)25)10-13-4-2-1-3-5-13)12-26-15-8-6-14-7-9-19(23)27-17(14)11-15/h1-9,11,16H,10,12H2,(H,21,22)(H,24,25)
• InChIKey: WXYDMCJVPXMMKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238407
• PubChem CID: 4435535

CALCULATED PROPERTIES

• Acid pKa: 3.4141538
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.14944576
• LogD (pH = 7.4): -1.1758168
• Log P: 2.223479
• Molar Refractivity: 96.0128 cm^3
• Polarizability: 36.941494 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: *-L-isomers
• Classification: Rare Derivatives of Natural Compounds