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

• ChemBase ID: 191333
• Molecular Formular: C17H21NO5
• Molecular Mass: 319.35234
• Monoisotopic Mass: 319.14197278
• SMILES: c12c(CNC(C(=O)O)C)c(ccc1c(cc(=O)o2)CCCC)O
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2CNC(C(=O)O)C)O
• InChI: InChI=1S/C17H21NO5/c1-3-4-5-11-8-15(20)23-16-12(11)6-7-14(19)13(16)9-18-10(2)17(21)22/h6-8,10,18-19H,3-5,9H2,1-2H3,(H,21,22)
• InChIKey: YPVZAWAHOALPCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247243
• PubChem CID: 5889473

CALCULATED PROPERTIES

• Acid pKa: 1.1183127
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.2146128
• LogD (pH = 7.4): -0.5887484
• Log P: 0.24507913
• Molar Refractivity: 85.441 cm^3
• Polarizability: 33.09497 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds