ethyl 4-(methylsulfanyl)-2-[2-(pyridin-3-ylformamido)acetamido]butanoate hydrochloride

• ChemBase ID: 183491
• Molecular Formular: C15H22ClN3O4S
• Molecular Mass: 375.87088
• Monoisotopic Mass: 375.10195488
• SMILES: C(=O)(c1cnccc1)NCC(=O)NC(C(=O)OCC)CCSC.Cl
• Canonical SMILES: CSCCC(C(=O)OCC)NC(=O)CNC(=O)c1cccnc1.Cl
• InChI: InChI=1S/C15H21N3O4S.ClH/c1-3-22-15(21)12(6-8-23-2)18-13(19)10-17-14(20)11-5-4-7-16-9-11;/h4-5,7,9,12H,3,6,8,10H2,1-2H3,(H,17,20)(H,18,19);1H
• InChIKey: CIMBXXROJACUAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(methylsulfanyl)-2-[2-(pyridin-3-ylformamido)acetamido]butanoate hydrochloride
• IUPAC Traditional name: ethyl 4-(methylsulfanyl)-2-[2-(pyridin-3-ylformamido)acetamido]butanoate hydrochloride

Database IDs

• PubChem SID: 164239401
• PubChem CID: 2849028

CALCULATED PROPERTIES

• Acid pKa: 11.8668165
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.07957844
• LogD (pH = 7.4): -0.07459288
• Log P: -0.07451555
• Molar Refractivity: 87.8646 cm^3
• Polarizability: 33.944237 Å^3
• Polar Surface Area: 97.39 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds