4-(methylsulfanyl)-2-(pyridin-3-ylformamido)butanoic acid

• ChemBase ID: 14262
• Molecular Formular: C11H14N2O3S
• Molecular Mass: 254.30546
• Monoisotopic Mass: 254.07251332
• SMILES: c1(C(=O)NC(CCSC)C(=O)O)cccnc1
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)c1cccnc1
• InChI: InChI=1S/C11H14N2O3S/c1-17-6-4-9(11(15)16)13-10(14)8-3-2-5-12-7-8/h2-3,5,7,9H,4,6H2,1H3,(H,13,14)(H,15,16)
• InChIKey: XPOZUYPEUMYKMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)-2-(pyridin-3-ylformamido)butanoic acid
• IUPAC Traditional name: 4-(methylsulfanyl)-2-(pyridin-3-ylformamido)butanoic acid
• Synonyms: N-(Pyridin-3-ylcarbonyl)methionine

Database IDs

• MDL Number: MFCD00436409
• PubChem SID: 160977569
• PubChem CID: 3136475

CALCULATED PROPERTIES

• Acid pKa: 3.1838071
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5328189
• LogD (pH = 7.4): -2.8663533
• Log P: -0.2686228
• Molar Refractivity: 65.5434 cm^3
• Polarizability: 25.102926 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds