2-[(5-hydroxypyridin-3-yl)formamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 11243
• Molecular Formular: C11H14N2O4S
• Molecular Mass: 270.30486
• Monoisotopic Mass: 270.06742794
• SMILES: C(=O)(c1cc(cnc1)O)NC(C(=O)O)CCSC
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)c1cncc(c1)O
• InChI: InChI=1S/C11H14N2O4S/c1-18-3-2-9(11(16)17)13-10(15)7-4-8(14)6-12-5-7/h4-6,9,14H,2-3H2,1H3,(H,13,15)(H,16,17)
• InChIKey: COVIBUYNNLWFRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-hydroxypyridin-3-yl)formamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-[(5-hydroxypyridin-3-yl)formamido]-4-(methylsulfanyl)butanoic acid
• Synonyms: 2-[(5-Hydroxy-pyridine-3-carbonyl)-amino]-4-methylsulfanyl-butyric acid

Database IDs

• MDL Number: MFCD01532506
• PubChem SID: 160974550
• PubChem CID: 3136480

CALCULATED PROPERTIES

• Acid pKa: 2.712503
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.9183898
• LogD (pH = 7.4): -3.2837663
• Log P: -0.6588582
• Molar Refractivity: 67.5243 cm^3
• Polarizability: 25.762037 Å^3
• Polar Surface Area: 99.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false