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

• ChemBase ID: 192728
• Molecular Formular: C18H23NO5
• Molecular Mass: 333.37892
• Monoisotopic Mass: 333.15762284
• SMILES: c12c(CNC(C(=O)O)C(C)C)c(ccc1c(cc(=O)o2)CCC)O
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2CNC(C(=O)O)C(C)C)O
• InChI: InChI=1S/C18H23NO5/c1-4-5-11-8-15(21)24-17-12(11)6-7-14(20)13(17)9-19-16(10(2)3)18(22)23/h6-8,10,16,19-20H,4-5,9H2,1-3H3,(H,22,23)
• InChIKey: UPVQCGYGOPISTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248638
• PubChem CID: 5927814

CALCULATED PROPERTIES

• Acid pKa: 1.2700679
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.6575348
• LogD (pH = 7.4): -0.14538595
• Log P: 0.6877966
• Molar Refractivity: 89.8356 cm^3
• Polarizability: 34.930225 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