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

• ChemBase ID: 159243
• Molecular Formular: C13H17NO3S
• Molecular Mass: 267.34398
• Monoisotopic Mass: 267.09291441
• SMILES: [C@@H](CSc1ccc(cc1C)C)(NC(=O)C)C(=O)O
• Canonical SMILES: CC(=O)N[C@H](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)/t11-/m0/s1
• InChIKey: GVCYMYXCWXLIDZ-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 581076-69-9
• PubChem SID: 162253378
• PubChem CID: 46783590

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; Ethanol; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 131-133°C

Safety Information

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