2-amino-4-(benzylsulfanyl)-2-methylbutanoic acid

• ChemBase ID: 44808
• Molecular Formular: C12H17NO2S
• Molecular Mass: 239.33388
• Monoisotopic Mass: 239.09799979
• SMILES: C(=O)(C(N)(CCSCc1ccccc1)C)O
• Canonical SMILES: OC(=O)C(CCSCc1ccccc1)(N)C
• InChI: InChI=1S/C12H17NO2S/c1-12(13,11(14)15)7-8-16-9-10-5-3-2-4-6-10/h2-6H,7-9,13H2,1H3,(H,14,15)
• InChIKey: SPJSMNWJNWKBOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(benzylsulfanyl)-2-methylbutanoic acid
• IUPAC Traditional name: 2-amino-4-(benzylsulfanyl)-2-methylbutanoic acid
• Synonyms: 2-Amino-4-(benzylsulfanyl)-2-methylbutanoic acid

Database IDs

• CAS Number: 19361-15-0
• MDL Number: MFCD11553078
• PubChem SID: 162049571
• PubChem CID: 45588455

CALCULATED PROPERTIES

• Acid pKa: 2.4131029
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.13638903
• LogD (pH = 7.4): -0.1379239
• Log P: -0.13623773
• Molar Refractivity: 66.9611 cm^3
• Polarizability: 26.47302 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%