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

• ChemBase ID: 191237
• Molecular Formular: C15H17NO5
• Molecular Mass: 291.29918
• Monoisotopic Mass: 291.11067265
• SMILES: c12c(c(ccc1c(cc(=O)o2)CC)O)CNCCC(=O)O
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2CNCCC(=O)O)O
• InChI: InChI=1S/C15H17NO5/c1-2-9-7-14(20)21-15-10(9)3-4-12(17)11(15)8-16-6-5-13(18)19/h3-4,7,16-17H,2,5-6,8H2,1H3,(H,18,19)
• InChIKey: XFBFXTYJUOGPIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247147
• PubChem CID: 5907931

CALCULATED PROPERTIES

• Acid pKa: 2.7328978
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0056009
• LogD (pH = 7.4): -1.8078709
• Log P: -0.98536545
• Molar Refractivity: 76.4445 cm^3
• Polarizability: 29.428152 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