2-[(4-tert-butylphenyl)formamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 233541
• Molecular Formular: C16H23NO3S
• Molecular Mass: 309.42372
• Monoisotopic Mass: 309.1398646
• SMILES: C(=O)(NC(C(=O)O)CCSC)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C16H23NO3S/c1-16(2,3)12-7-5-11(6-8-12)14(18)17-13(15(19)20)9-10-21-4/h5-8,13H,9-10H2,1-4H3,(H,17,18)(H,19,20)
• InChIKey: OMVWMIUSYMYXOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-tert-butylphenyl)formamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-[(4-tert-butylphenyl)formamido]-4-(methylsulfanyl)butanoic acid
• Synonyms: 2-[(4-tert-butylbenzoyl)amino]-4-(methylthio)butanoic acid

Database IDs

• CAS Number: 65054-82-2
• MDL Number: MFCD04625453
• PubChem SID: 164289451
• PubChem CID: 3863750

CALCULATED PROPERTIES

• Acid pKa: 3.5510583
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.348236
• LogD (pH = 7.4): -0.06871195
• Log P: 3.2907944
• Molar Refractivity: 86.3662 cm^3
• Polarizability: 33.231453 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.157

Product Information

• Purity: 95%