2-[({[2-(4-methoxyphenyl)ethyl]carbamoyl}methyl)sulfanyl]acetic acid

• ChemBase ID: 228319
• Molecular Formular: C13H17NO4S
• Molecular Mass: 283.34338
• Monoisotopic Mass: 283.08782903
• SMILES: C(=O)(NCCc1ccc(cc1)OC)CSCC(=O)O
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CSCC(=O)O
• InChI: InChI=1S/C13H17NO4S/c1-18-11-4-2-10(3-5-11)6-7-14-12(15)8-19-9-13(16)17/h2-5H,6-9H2,1H3,(H,14,15)(H,16,17)
• InChIKey: ONSISRNWGZRZNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({[2-(4-methoxyphenyl)ethyl]carbamoyl}methyl)sulfanyl]acetic acid
• IUPAC Traditional name: [({[2-(4-methoxyphenyl)ethyl]carbamoyl}methyl)sulfanyl]acetic acid
• Synonyms: {[2-(4-Methoxy-phenyl)-ethylcarbamoyl]-methylsulfanyl}-acetic acid

Database IDs

• MDL Number: MFCD03154456
• PubChem SID: 164284229
• PubChem CID: 2349114

CALCULATED PROPERTIES

• Acid pKa: 4.0067573
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6739203
• LogD (pH = 7.4): -2.3261063
• Log P: 0.82907486
• Molar Refractivity: 73.9058 cm^3
• Polarizability: 28.721626 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.041

Product Information

• Purity: 95%