methyl 2-amino-3-[(2-methylquinolin-4-yl)sulfanyl]propanoate dihydrochloride

• ChemBase ID: 225109
• Molecular Formular: C14H18Cl2N2O2S
• Molecular Mass: 349.27592
• Monoisotopic Mass: 348.04660419
• SMILES: n1c2c(c(cc1C)SCC(C(=O)OC)N)cccc2.Cl.Cl
• Canonical SMILES: COC(=O)C(CSc1cc(C)nc2c1cccc2)N.Cl.Cl
• InChI: InChI=1S/C14H16N2O2S.2ClH/c1-9-7-13(19-8-11(15)14(17)18-2)10-5-3-4-6-12(10)16-9;;/h3-7,11H,8,15H2,1-2H3;2*1H
• InChIKey: LCRABNBFNGHVQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-3-[(2-methylquinolin-4-yl)sulfanyl]propanoate dihydrochloride
• IUPAC Traditional name: methyl 2-amino-3-[(2-methylquinolin-4-yl)sulfanyl]propanoate dihydrochloride

Database IDs

• PubChem SID: 164281019
• PubChem CID: 53522902

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1693664
• LogD (pH = 7.4): 1.564069
• Log P: 1.6696522
• Molar Refractivity: 76.0817 cm^3
• Polarizability: 31.419195 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl
• Classification: Derivatives & analogs of Natural Compounds