4-(methylsulfanyl)-2-(quinolin-2-ylformamido)butanoic acid

• ChemBase ID: 265324
• Molecular Formular: C15H16N2O3S
• Molecular Mass: 304.36414
• Monoisotopic Mass: 304.08816338
• SMILES: n1c(C(=O)NC(C(=O)O)CCSC)ccc2c1cccc2
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C15H16N2O3S/c1-21-9-8-13(15(19)20)17-14(18)12-7-6-10-4-2-3-5-11(10)16-12/h2-7,13H,8-9H2,1H3,(H,17,18)(H,19,20)
• InChIKey: KOZNFOKLLSBCEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)-2-(quinolin-2-ylformamido)butanoic acid
• IUPAC Traditional name: 4-(methylsulfanyl)-2-(quinolin-2-ylformamido)butanoic acid
• Synonyms: 4-(methylsulfanyl)-2-(quinolin-2-ylformamido)butanoic acid

Database IDs

• MDL Number: MFCD13356161
• PubChem SID: 164321234
• PubChem CID: 43081708

CALCULATED PROPERTIES

• Acid pKa: 3.742417
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5308327
• LogD (pH = 7.4): -0.9988947
• Log P: 2.289243
• Molar Refractivity: 81.2496 cm^3
• Polarizability: 32.558964 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 2.092

Product Information

• Purity: 95%