2-amino-3-[(6-ethoxy-2-methylquinolin-4-yl)sulfanyl]propanoic acid

• ChemBase ID: 205215
• Molecular Formular: C15H18N2O3S
• Molecular Mass: 306.38002
• Monoisotopic Mass: 306.10381345
• SMILES: c12c(cc(nc1ccc(c2)OCC)C)SCC(C(=O)O)N
• Canonical SMILES: CCOc1ccc2c(c1)c(SCC(C(=O)O)N)cc(n2)C
• InChI: InChI=1S/C15H18N2O3S/c1-3-20-10-4-5-13-11(7-10)14(6-9(2)17-13)21-8-12(16)15(18)19/h4-7,12H,3,8,16H2,1-2H3,(H,18,19)
• InChIKey: ZPNSIUCEQFXEEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-[(6-ethoxy-2-methylquinolin-4-yl)sulfanyl]propanoic acid
• IUPAC Traditional name: 2-amino-3-[(6-ethoxy-2-methylquinolin-4-yl)sulfanyl]propanoic acid

Database IDs

• PubChem SID: 164261125
• PubChem CID: 3720459

CALCULATED PROPERTIES

• Acid pKa: 1.758489
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.72277755
• LogD (pH = 7.4): -0.5506499
• Log P: -0.54987425
• Molar Refractivity: 82.5244 cm^3
• Polarizability: 33.667923 Å^3
• Polar Surface Area: 85.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds