3-[(2,4-dimethylphenyl)sulfanyl]-2-(2H3)acetamidopropanoic acid

• ChemBase ID: 159244
• Molecular Formular: C13H17NO3S
• Molecular Mass: 267.34398
• Monoisotopic Mass: 267.09291441
• SMILES: C(CSc1ccc(cc1C)C)(NC(=O)C)C(=O)O
• Canonical SMILES: CC(=O)NC(C(=O)O)CSc1ccc(cc1C)C
• InChI: InChI=1S/C13H17NO3S/c1-8-4-5-12(9(2)6-8)18-7-11(13(16)17)14-10(3)15/h4-6,11H,7H2,1-3H3,(H,14,15)(H,16,17)
• InChIKey: GVCYMYXCWXLIDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,4-dimethylphenyl)sulfanyl]-2-(^2H₃)acetamidopropanoic acid
• IUPAC Traditional name: 3-[(2,4-dimethylphenyl)sulfanyl]-2-(^2H₃)acetamidopropanoic acid
• Synonyms: (R/S)-N-Acetyl-S-(2,4-dimethylphenyl)cysteine-d3; 2,4-DPMA-d3; N-Acetyl-S-(2,4-dimethylbenzene)cysteine-d3(R/S Mixture)

Database IDs

• PubChem SID: 162253379
• PubChem CID: 71312874

CALCULATED PROPERTIES

• Acid pKa: 3.998216
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.56922626
• LogD (pH = 7.4): -1.0796705
• Log P: 2.0804226
• Molar Refractivity: 72.326 cm^3
• Polarizability: 27.84448 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White Solid
• Melting Point: 126-128°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere