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

• ChemBase ID: 288401
• Molecular Formular: C11H15NO3S
• Molecular Mass: 241.3067
• Monoisotopic Mass: 241.07726435
• SMILES: COc1ccc(CSC[C@H](N)C(=O)O)cc1
• Canonical SMILES: COc1ccc(cc1)CSC[C@@H](C(=O)O)N
• InChI: InChI=1S/C11H15NO3S/c1-15-9-4-2-8(3-5-9)6-16-7-10(12)11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14)/t10-/m0/s1
• InChIKey: PQPZSPJVMUCVAQ-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-{[(4-methoxyphenyl)methyl]sulfanyl}propanoic acid
• IUPAC Traditional name: (2R)-2-amino-3-{[(4-methoxyphenyl)methyl]sulfanyl}propanoic acid
• Synonyms: H-Cys(4-MeO-Bzl)-OH

Database IDs

• CAS Number: 2544-31-2
• MDL Number: MFCD00037207
• PubChem SID: 180673932
• PubChem CID: 7009563

CALCULATED PROPERTIES

• Acid pKa: 1.9526256
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9424522
• LogD (pH = 7.4): -0.94972
• Log P: -0.9425873
• Molar Refractivity: 63.9996 cm^3
• Polarizability: 25.319807 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%