2-[(4-methoxyphenyl)formamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 251040
• Molecular Formular: C13H17NO4S
• Molecular Mass: 283.34338
• Monoisotopic Mass: 283.08782903
• SMILES: C(=O)(NC(C(=O)O)CCSC)c1ccc(cc1)OC
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C13H17NO4S/c1-18-10-5-3-9(4-6-10)12(15)14-11(13(16)17)7-8-19-2/h3-6,11H,7-8H2,1-2H3,(H,14,15)(H,16,17)
• InChIKey: MNBUNUWZMJHWFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)formamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-[(4-methoxyphenyl)formamido]-4-(methylsulfanyl)butanoic acid
• Synonyms: 2-[(4-methoxybenzoyl)amino]-4-(methylthio)butanoic acid

Database IDs

• MDL Number: MFCD06356482
• PubChem SID: 164306950
• PubChem CID: 3400123

CALCULATED PROPERTIES

• Acid pKa: 3.4058292
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.49396613
• LogD (pH = 7.4): -1.8133771
• Log P: 1.5880668
• Molar Refractivity: 74.1635 cm^3
• Polarizability: 28.50521 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.532

Product Information

• Purity: 95%