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

• ChemBase ID: 189077
• Molecular Formular: C17H21NO5
• Molecular Mass: 319.35234
• Monoisotopic Mass: 319.14197278
• SMILES: c12c(CNC(C(=O)O)C(C)C)c(ccc1c(cc(=O)o2)CC)O
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2CNC(C(=O)O)C(C)C)O
• InChI: InChI=1S/C17H21NO5/c1-4-10-7-14(20)23-16-11(10)5-6-13(19)12(16)8-18-15(9(2)3)17(21)22/h5-7,9,15,18-19H,4,8H2,1-3H3,(H,21,22)
• InChIKey: RRTLWVNESVIBJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244987
• PubChem CID: 5861959

CALCULATED PROPERTIES

• Acid pKa: 1.2701627
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.21302697
• LogD (pH = 7.4): -0.5892509
• Log P: 0.24322978
• Molar Refractivity: 85.2346 cm^3
• Polarizability: 33.094982 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds