2-({[(4-methylphenyl)carbamoyl]methyl}sulfanyl)propanoic acid

• ChemBase ID: 236073
• Molecular Formular: C12H15NO3S
• Molecular Mass: 253.3174
• Monoisotopic Mass: 253.07726435
• SMILES: C(=O)(C(SCC(=O)Nc1ccc(cc1)C)C)O
• Canonical SMILES: CC(C(=O)O)SCC(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C12H15NO3S/c1-8-3-5-10(6-4-8)13-11(14)7-17-9(2)12(15)16/h3-6,9H,7H2,1-2H3,(H,13,14)(H,15,16)
• InChIKey: GTTGITHVHWSZFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06342771
• PubChem SID: 164291983
• PubChem CID: 3774069

CALCULATED PROPERTIES

• Acid pKa: 4.0382066
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6005297
• LogD (pH = 7.4): -1.0633811
• Log P: 2.073366
• Molar Refractivity: 69.1685 cm^3
• Polarizability: 26.097197 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.908

Product Information

• Purity: 95%