2-amino-3-[(triphenylmethyl)sulfanyl]propanoic acid

• ChemBase ID: 293741
• Molecular Formular: C22H21NO2S
• Molecular Mass: 363.47264
• Monoisotopic Mass: 363.12929992
• SMILES: c1ccccc1C(c1ccccc1)(c1ccccc1)SCC(C(=O)O)N
• Canonical SMILES: NC(C(=O)O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H21NO2S/c23-20(21(24)25)16-26-22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20H,16,23H2,(H,24,25)
• InChIKey: DLMYFMLKORXJPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-[(triphenylmethyl)sulfanyl]propanoic acid
• IUPAC Traditional name: 2-amino-3-[(triphenylmethyl)sulfanyl]propanoic acid
• Synonyms: S-Trityl-L-cysteine

Database IDs

• CAS Number: 2799-07-7
• MDL Number: MFCD00002611
• PubChem SID: 180679272
• PubChem CID: 256411

CALCULATED PROPERTIES

• Acid pKa: 2.3713112
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4407673
• LogD (pH = 7.4): 2.433321
• Log P: 2.440736
• Molar Refractivity: 108.0724 cm^3
• Polarizability: 42.008484 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%