2-{[(4-ethyl-7-hydroxy-2-oxo-2H-chromen-8-yl)methyl]amino}-3-phenylpropanoic acid

• ChemBase ID: 189355
• Molecular Formular: C21H21NO5
• Molecular Mass: 367.39514
• Monoisotopic Mass: 367.14197278
• SMILES: c12c(CNC(C(=O)O)Cc3ccccc3)c(ccc1c(cc(=O)o2)CC)O
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2CNC(C(=O)O)Cc1ccccc1)O
• InChI: InChI=1S/C21H21NO5/c1-2-14-11-19(24)27-20-15(14)8-9-18(23)16(20)12-22-17(21(25)26)10-13-6-4-3-5-7-13/h3-9,11,17,22-23H,2,10,12H2,1H3,(H,25,26)
• InChIKey: KFSANEVZNCAVEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-ethyl-7-hydroxy-2-oxo-2H-chromen-8-yl)methyl]amino}-3-phenylpropanoic acid
• IUPAC Traditional name: 2-{[(4-ethyl-7-hydroxy-2-oxochromen-8-yl)methyl]amino}-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164245265
• PubChem CID: 6051688

CALCULATED PROPERTIES

• Polarizability: 38.98345 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 1.3235062
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.9818867
• LogD (pH = 7.4): 0.17943642
• Log P: 1.0120094
• Molar Refractivity: 100.858 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds