2-[(3-methylphenyl)formamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 233545
• Molecular Formular: C13H17NO3S
• Molecular Mass: 267.34398
• Monoisotopic Mass: 267.09291441
• SMILES: C(=O)(NC(C(=O)O)CCSC)c1cc(ccc1)C
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)c1cccc(c1)C
• InChI: InChI=1S/C13H17NO3S/c1-9-4-3-5-10(8-9)12(15)14-11(13(16)17)6-7-18-2/h3-5,8,11H,6-7H2,1-2H3,(H,14,15)(H,16,17)
• InChIKey: YDRMLJOOOGRGNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methylphenyl)formamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-[(3-methylphenyl)formamido]-4-(methylsulfanyl)butanoic acid
• Synonyms: 2-[(3-methylbenzoyl)amino]-4-(methylthio)butanoic acid

Database IDs

• CAS Number: 65054-81-1
• MDL Number: MFCD02366122
• PubChem SID: 164289455
• PubChem CID: 3829103

CALCULATED PROPERTIES

• Acid pKa: 3.8916836
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.64542985
• LogD (pH = 7.4): -0.9587175
• Log P: 2.2591596
• Molar Refractivity: 72.7415 cm^3
• Polarizability: 27.723455 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 1.83

Product Information

• Purity: 95%