2-amino-3-[(5,8-dimethoxy-2-methylquinolin-4-yl)sulfanyl]propanoic acid

• ChemBase ID: 226344
• Molecular Formular: C15H18N2O4S
• Molecular Mass: 322.37942
• Monoisotopic Mass: 322.09872807
• SMILES: c12c(nc(cc1SCC(C(=O)O)N)C)c(ccc2OC)OC
• Canonical SMILES: COc1ccc(c2c1c(SCC(C(=O)O)N)cc(n2)C)OC
• InChI: InChI=1S/C15H18N2O4S/c1-8-6-12(22-7-9(16)15(18)19)13-10(20-2)4-5-11(21-3)14(13)17-8/h4-6,9H,7,16H2,1-3H3,(H,18,19)
• InChIKey: ZKFKRCIYRJBBJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-[(5,8-dimethoxy-2-methylquinolin-4-yl)sulfanyl]propanoic acid
• IUPAC Traditional name: 2-amino-3-[(5,8-dimethoxy-2-methylquinolin-4-yl)sulfanyl]propanoic acid

Database IDs

• PubChem SID: 164282254
• PubChem CID: 4888559

CALCULATED PROPERTIES

• Acid pKa: 1.6790631
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.068851
• LogD (pH = 7.4): -1.0626578
• Log P: -1.0577976
• Molar Refractivity: 84.239 cm^3
• Polarizability: 34.35777 Å^3
• Polar Surface Area: 94.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds