3-{[2-(methylsulfanyl)phenyl]carbamoyl}propanoic acid

• ChemBase ID: 57345
• Molecular Formular: C11H13NO3S
• Molecular Mass: 239.29082
• Monoisotopic Mass: 239.06161428
• SMILES: C(=O)(CCC(=O)O)Nc1c(cccc1)SC
• Canonical SMILES: CSc1ccccc1NC(=O)CCC(=O)O
• InChI: InChI=1S/C11H13NO3S/c1-16-9-5-3-2-4-8(9)12-10(13)6-7-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)
• InChIKey: VKNIHGOGNLOYHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(methylsulfanyl)phenyl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[2-(methylsulfanyl)phenyl]carbamoyl}propanoic acid
• Synonyms: 4-{[2-(Methylthio)phenyl]amino}-4-oxobutanoic acid

Database IDs

• CAS Number: 899016-21-8
• MDL Number: MFCD06065734
• PubChem SID: 162062108
• PubChem CID: 6465946

CALCULATED PROPERTIES

• Acid pKa: 4.1378884
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.28640124
• LogD (pH = 7.4): -1.4107051
• Log P: 1.664036
• Molar Refractivity: 64.5732 cm^3
• Polarizability: 24.316156 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false