3-(methylsulfanyl)-2-(phenylformamido)propanoic acid

• ChemBase ID: 801399
• Molecular Formular: C11H13NO3S
• Molecular Mass: 239.29082
• Monoisotopic Mass: 239.06161428
• SMILES: C(=O)(C(CSC)NC(=O)c1ccccc1)O
• Canonical SMILES: CSCC(C(=O)O)NC(=O)c1ccccc1
• InChI: InChI=1S/C11H13NO3S/c1-16-7-9(11(14)15)12-10(13)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,12,13)(H,14,15)
• InChIKey: YOHNCCKDTALPLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfanyl)-2-(phenylformamido)propanoic acid
• IUPAC Traditional name: 3-(methylsulfanyl)-2-(phenylformamido)propanoic acid
• Synonyms: 2-(BENZOYLAMINO)-3-(METHYLTHIO)PROPANOIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.697362
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.2714909
• LogD (pH = 7.4): -1.776666
• Log P: 1.5298709
• Molar Refractivity: 62.9889 cm^3
• Polarizability: 24.131252 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%