methyl 4-(methylsulfanyl)-2-(phenylformamido)butanoate

• ChemBase ID: 815809
• Molecular Formular: C13H17NO3S
• Molecular Mass: 267.34398
• Monoisotopic Mass: 267.09291441
• SMILES: C(=O)(C(CCSC)NC(=O)c1ccccc1)OC
• Canonical SMILES: COC(=O)C(NC(=O)c1ccccc1)CCSC
• InChI: InChI=1S/C13H17NO3S/c1-17-13(16)11(8-9-18-2)14-12(15)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,14,15)
• InChIKey: GDYWLOSEHSCOED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(methylsulfanyl)-2-(phenylformamido)butanoate
• IUPAC Traditional name: methyl 4-(methylsulfanyl)-2-(phenylformamido)butanoate
• Synonyms: 2-BENZOYLAMINO-4-METHYLSULFANYL-BUTYRIC ACID METHYL ESTER

CALCULATED PROPERTIES

• Acid pKa: 15.0253725
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8916321
• LogD (pH = 7.4): 1.8916322
• Log P: 1.8916322
• Molar Refractivity: 72.4694 cm^3
• Polarizability: 28.046915 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%