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

• ChemBase ID: 188658
• Molecular Formular: C18H23NO5
• Molecular Mass: 333.37892
• Monoisotopic Mass: 333.15762284
• SMILES: c12c(CNC(C(=O)O)CC(C)C)c(ccc1c(cc(=O)o2)CC)O
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2CNC(C(=O)O)CC(C)C)O
• InChI: InChI=1S/C18H23NO5/c1-4-11-8-16(21)24-17-12(11)5-6-15(20)13(17)9-19-14(18(22)23)7-10(2)3/h5-6,8,10,14,19-20H,4,7,9H2,1-3H3,(H,22,23)
• InChIKey: OFVNPLAULYDWCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244568
• PubChem CID: 5799384

CALCULATED PROPERTIES

• Acid pKa: 1.3469944
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.5796612
• LogD (pH = 7.4): -0.22266981
• Log P: 0.60973984
• Molar Refractivity: 89.9126 cm^3
• Polarizability: 34.930237 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