(2S)-2-amino-6-(4-methylbenzenesulfonamido)hexanoic acid

• ChemBase ID: 132327
• Molecular Formular: C13H20N2O4S
• Molecular Mass: 300.3739
• Monoisotopic Mass: 300.11437813
• SMILES: Cc1ccc(cc1)S(=O)(=O)NCCCC[C@@H](C(=O)O)N
• Canonical SMILES: N[C@H](C(=O)O)CCCCNS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C13H20N2O4S/c1-10-5-7-11(8-6-10)20(18,19)15-9-3-2-4-12(14)13(16)17/h5-8,12,15H,2-4,9,14H2,1H3,(H,16,17)/t12-/m0/s1
• InChIKey: FRJAAXSHLGSWAP-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-6-(4-methylbenzenesulfonamido)hexanoic acid
• IUPAC Traditional name: (2S)-2-amino-6-(4-methylbenzenesulfonamido)hexanoic acid
• Synonyms: Nε-p-Tosyl-L-lysine

Database IDs

• CAS Number: 2130-76-9
• MDL Number: MFCD00020392
• PubChem SID: 162226604; 24899954
• PubChem CID: 2733642

CALCULATED PROPERTIES

• Acid pKa: 1.3665348
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0313826
• LogD (pH = 7.4): -1.0347517
• Log P: -1.0314102
• Molar Refractivity: 76.0445 cm^3
• Polarizability: 30.499687 Å^3
• Polar Surface Area: 109.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C