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

• ChemBase ID: 192186
• Molecular Formular: C22H23NO5
• Molecular Mass: 381.42172
• Monoisotopic Mass: 381.15762284
• SMILES: c12c(CNC(C(=O)O)Cc3ccccc3)c(ccc1c(cc(=O)o2)CCC)O
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2CNC(C(=O)O)Cc1ccccc1)O
• InChI: InChI=1S/C22H23NO5/c1-2-6-15-12-20(25)28-21-16(15)9-10-19(24)17(21)13-23-18(22(26)27)11-14-7-4-3-5-8-14/h3-5,7-10,12,18,23-24H,2,6,11,13H2,1H3,(H,26,27)
• InChIKey: ANIBAKNMKNJZIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248096
• PubChem CID: 5775691

CALCULATED PROPERTIES

• Acid pKa: 1.3234247
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4263946
• LogD (pH = 7.4): 0.6233014
• Log P: 1.4565761
• Molar Refractivity: 105.459 cm^3
• Polarizability: 40.822502 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds