2-({[benzyl(ethyl)carbamoyl]methyl}sulfanyl)benzoic acid

• ChemBase ID: 231104
• Molecular Formular: C18H19NO3S
• Molecular Mass: 329.41336
• Monoisotopic Mass: 329.10856447
• SMILES: c1(C(=O)O)c(SCC(=O)N(Cc2ccccc2)CC)cccc1
• Canonical SMILES: CCN(C(=O)CSc1ccccc1C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C18H19NO3S/c1-2-19(12-14-8-4-3-5-9-14)17(20)13-23-16-11-7-6-10-15(16)18(21)22/h3-11H,2,12-13H2,1H3,(H,21,22)
• InChIKey: CHJMRBWCALZMMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[benzyl(ethyl)carbamoyl]methyl}sulfanyl)benzoic acid
• IUPAC Traditional name: 2-({[benzyl(ethyl)carbamoyl]methyl}sulfanyl)benzoic acid
• Synonyms: 2-[(Benzyl-ethyl-carbamoyl)-methylsulfanyl]-benzoic acid

Database IDs

• MDL Number: MFCD03958022
• PubChem SID: 164287014
• PubChem CID: 2361989

CALCULATED PROPERTIES

• Acid pKa: 3.394537
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0545888
• LogD (pH = 7.4): -0.25690416
• Log P: 3.1473858
• Molar Refractivity: 93.2821 cm^3
• Polarizability: 35.708935 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.027

Product Information

• Purity: 95%