4-methyl-2-{[2-(methylsulfanyl)pyridin-3-yl]formamido}pentanoic acid

• ChemBase ID: 82435
• Molecular Formular: C13H18N2O3S
• Molecular Mass: 282.35862
• Monoisotopic Mass: 282.10381345
• SMILES: N(C(=O)c1cccnc1SC)C(C(=O)O)CC(C)C
• Canonical SMILES: CSc1ncccc1C(=O)NC(C(=O)O)CC(C)C
• InChI: InChI=1S/C13H18N2O3S/c1-8(2)7-10(13(17)18)15-11(16)9-5-4-6-14-12(9)19-3/h4-6,8,10H,7H2,1-3H3,(H,15,16)(H,17,18)
• InChIKey: QCNUVPGFTRHRMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-{[2-(methylsulfanyl)pyridin-3-yl]formamido}pentanoic acid
• IUPAC Traditional name: 4-methyl-2-{[2-(methylsulfanyl)pyridin-3-yl]formamido}pentanoic acid
• Synonyms: 4-methyl-2-({[2-(methylthio)-3-pyridyl]carbonyl}amino)pentanoic acid

Database IDs

• CAS Number: 175201-69-1
• MDL Number: MFCD03407302
• PubChem SID: 162069554
• PubChem CID: 2778552

CALCULATED PROPERTIES

• Acid pKa: 3.5303242
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.31381476
• LogD (pH = 7.4): -1.0360694
• Log P: 2.1096153
• Molar Refractivity: 75.2007 cm^3
• Polarizability: 28.768206 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%