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

• ChemBase ID: 233544
• Molecular Formular: C13H17NO3S
• Molecular Mass: 267.34398
• Monoisotopic Mass: 267.09291441
• SMILES: C(=O)(NC(C(=O)O)CCSC)c1c(C)cccc1
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)c1ccccc1C
• InChI: InChI=1S/C13H17NO3S/c1-9-5-3-4-6-10(9)12(15)14-11(13(16)17)7-8-18-2/h3-6,11H,7-8H2,1-2H3,(H,14,15)(H,16,17)
• InChIKey: FHRIVDXDDZJHQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 65054-80-0
• MDL Number: MFCD04619583
• PubChem SID: 164289454
• PubChem CID: 3857990

CALCULATED PROPERTIES

• Acid pKa: 3.9008198
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6542362
• LogD (pH = 7.4): -0.9540175
• Log P: 2.2591596
• Molar Refractivity: 72.7415 cm^3
• Polarizability: 27.724323 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.49

Product Information

• Purity: 95%