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

• ChemBase ID: 205484
• Molecular Formular: C13H13ClN2O2S
• Molecular Mass: 296.77252
• Monoisotopic Mass: 296.03862635
• SMILES: c12c(cc(nc1ccc(c2)Cl)C)SCC(C(=O)O)N
• Canonical SMILES: Cc1cc(SCC(C(=O)O)N)c2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C13H13ClN2O2S/c1-7-4-12(19-6-10(15)13(17)18)9-5-8(14)2-3-11(9)16-7/h2-5,10H,6,15H2,1H3,(H,17,18)
• InChIKey: XKRGDUVDXSHVTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261394
• PubChem CID: 4527612

CALCULATED PROPERTIES

• Acid pKa: 1.9256834
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.15833518
• LogD (pH = 7.4): -0.14312688
• Log P: -0.13847294
• Molar Refractivity: 76.1174 cm^3
• Polarizability: 31.175552 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds