3-({[(4-methylphenyl)carbamoyl]methyl}sulfanyl)propanoic acid

• ChemBase ID: 239821
• Molecular Formular: C12H15NO3S
• Molecular Mass: 253.3174
• Monoisotopic Mass: 253.07726435
• SMILES: C(=O)(CCSCC(=O)Nc1ccc(cc1)C)O
• Canonical SMILES: O=C(Nc1ccc(cc1)C)CSCCC(=O)O
• InChI: InChI=1S/C12H15NO3S/c1-9-2-4-10(5-3-9)13-11(14)8-17-7-6-12(15)16/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16)
• InChIKey: JMYWNUVCJQDPCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(4-methylphenyl)carbamoyl]methyl}sulfanyl)propanoic acid
• IUPAC Traditional name: 3-({[(4-methylphenyl)carbamoyl]methyl}sulfanyl)propanoic acid
• Synonyms: 3-({2-[(4-methylphenyl)amino]-2-oxoethyl}thio)propanoic acid

Database IDs

• MDL Number: MFCD06358666
• PubChem SID: 164295731
• PubChem CID: 2517734

CALCULATED PROPERTIES

• Acid pKa: 4.104474
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5396968
• LogD (pH = 7.4): -1.146951
• Log P: 1.9491702
• Molar Refractivity: 69.2756 cm^3
• Polarizability: 26.09314 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.611

Product Information

• Purity: 95%