2-{[(7-hydroxy-2-oxo-4-phenyl-2H-chromen-8-yl)methyl]amino}propanoic acid

• ChemBase ID: 184949
• Molecular Formular: C19H17NO5
• Molecular Mass: 339.34198
• Monoisotopic Mass: 339.11067265
• SMILES: c12c(CNC(C(=O)O)C)c(ccc1c(cc(=O)o2)c1ccccc1)O
• Canonical SMILES: OC(=O)C(NCc1c(O)ccc2c1oc(=O)cc2c1ccccc1)C
• InChI: InChI=1S/C19H17NO5/c1-11(19(23)24)20-10-15-16(21)8-7-13-14(9-17(22)25-18(13)15)12-5-3-2-4-6-12/h2-9,11,20-21H,10H2,1H3,(H,23,24)
• InChIKey: AWEFXECHEHYAIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(7-hydroxy-2-oxo-4-phenyl-2H-chromen-8-yl)methyl]amino}propanoic acid
• IUPAC Traditional name: 2-{[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methyl]amino}propanoic acid

Database IDs

• PubChem SID: 164240859
• PubChem CID: 5466061

CALCULATED PROPERTIES

• Acid pKa: 1.0184823
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.009290295
• LogD (pH = 7.4): -0.8469329
• Log P: 0.045075428
• Molar Refractivity: 100.9087 cm^3
• Polarizability: 35.299126 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds