(2R)-2-amino-3-{[(4-methylphenyl)methyl]sulfanyl}propanoic acid

• ChemBase ID: 293607
• Molecular Formular: C11H15NO2S
• Molecular Mass: 225.3073
• Monoisotopic Mass: 225.08234973
• SMILES: [C@H](N)(CSCc1ccc(C)cc1)C(=O)O
• Canonical SMILES: N[C@H](C(=O)O)CSCc1ccc(cc1)C
• InChI: InChI=1S/C11H15NO2S/c1-8-2-4-9(5-3-8)6-15-7-10(12)11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14)/t10-/m0/s1
• InChIKey: QOAPFSZIUBUTNW-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-{[(4-methylphenyl)methyl]sulfanyl}propanoic acid
• IUPAC Traditional name: (2R)-2-amino-3-{[(4-methylphenyl)methyl]sulfanyl}propanoic acid
• Synonyms: S-p-Methylbenzyl-L-cysteine

Database IDs

• CAS Number: 42294-52-0
• MDL Number: MFCD00038576
• PubChem SID: 180679138
• PubChem CID: 13994756

CALCULATED PROPERTIES

• Acid pKa: 2.277497
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.27096656
• LogD (pH = 7.4): -0.27812243
• Log P: -0.27102387
• Molar Refractivity: 62.5776 cm^3
• Polarizability: 24.555178 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%