2-[({[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}methyl)sulfanyl]benzoic acid

• ChemBase ID: 251033
• Molecular Formular: C19H21NO5S
• Molecular Mass: 375.43874
• Monoisotopic Mass: 375.11404378
• SMILES: c1(C(=O)O)c(SCC(=O)NCCc2cc(c(cc2)OC)OC)cccc1
• Canonical SMILES: COc1cc(CCNC(=O)CSc2ccccc2C(=O)O)ccc1OC
• InChI: InChI=1S/C19H21NO5S/c1-24-15-8-7-13(11-16(15)25-2)9-10-20-18(21)12-26-17-6-4-3-5-14(17)19(22)23/h3-8,11H,9-10,12H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: BIIHWIBFBGHQMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}methyl)sulfanyl]benzoic acid
• IUPAC Traditional name: 2-[({[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}methyl)sulfanyl]benzoic acid
• Synonyms: 2-[(2-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-oxoethyl)thio]benzoic acid

Database IDs

• MDL Number: MFCD06385041
• PubChem SID: 164306943
• PubChem CID: 2608782

CALCULATED PROPERTIES

• Acid pKa: 3.394555
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.44744083
• LogD (pH = 7.4): -0.86406493
• Log P: 2.5402205
• Molar Refractivity: 101.3182 cm^3
• Polarizability: 38.929794 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.12

Product Information

• Purity: 95%