2-[(3-carbamoyl-4,5,6-trimethylpyridin-2-yl)sulfanyl]acetic acid

• ChemBase ID: 249306
• Molecular Formular: C11H14N2O3S
• Molecular Mass: 254.30546
• Monoisotopic Mass: 254.07251332
• SMILES: c1(c(nc(c(c1C)C)C)SCC(=O)O)C(=O)N
• Canonical SMILES: OC(=O)CSc1nc(C)c(c(c1C(=O)N)C)C
• InChI: InChI=1S/C11H14N2O3S/c1-5-6(2)9(10(12)16)11(13-7(5)3)17-4-8(14)15/h4H2,1-3H3,(H2,12,16)(H,14,15)
• InChIKey: YFWWWLSUYXRYCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-carbamoyl-4,5,6-trimethylpyridin-2-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(3-carbamoyl-4,5,6-trimethylpyridin-2-yl)sulfanyl]acetic acid
• Synonyms: {[3-(aminocarbonyl)-4,5,6-trimethylpyridin-2-yl]thio}acetic acid

Database IDs

• MDL Number: MFCD06660540
• PubChem SID: 164305216
• PubChem CID: 4962264

CALCULATED PROPERTIES

• Acid pKa: 3.4518228
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7039495
• LogD (pH = 7.4): -2.1616342
• Log P: 0.12763281
• Molar Refractivity: 66.958 cm^3
• Polarizability: 24.888512 Å^3
• Polar Surface Area: 93.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.53

Product Information

• Purity: 95%