methyl 6-amino-2-(4-methylbenzenesulfonamido)hexanoate hydrochloride

• ChemBase ID: 133251
• Molecular Formular: C14H23ClN2O4S
• Molecular Mass: 350.86142
• Monoisotopic Mass: 350.10670591
• SMILES: Cc1ccc(cc1)S(=O)(=O)NC(CCCCN)C(=O)OC.Cl
• Canonical SMILES: NCCCCC(C(=O)OC)NS(=O)(=O)c1ccc(cc1)C.Cl
• InChI: InChI=1S/C14H22N2O4S.ClH/c1-11-6-8-12(9-7-11)21(18,19)16-13(14(17)20-2)5-3-4-10-15;/h6-9,13,16H,3-5,10,15H2,1-2H3;1H
• InChIKey: NAFMQDMELNDXBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-amino-2-(4-methylbenzenesulfonamido)hexanoate hydrochloride
• IUPAC Traditional name: methyl 6-amino-2-(4-methylbenzenesulfonamido)hexanoate hydrochloride
• Synonyms: N-(p-Toluenesulfonyl)-L-lysine methyl ester; Nα-p-Tosyl-L-lysine methyl ester hydrochloride

Database IDs

• CAS Number: 5266-48-8
• MDL Number: MFCD00038877
• PubChem SID: 162227528; 24900251
• PubChem CID: 16220023

CALCULATED PROPERTIES

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 10.5915365
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6460396
• LogD (pH = 7.4): -1.2028974
• Log P: 0.8628918
• Molar Refractivity: 80.8136 cm^3
• Polarizability: 32.578083 Å^3
• Polar Surface Area: 98.49 Å^2

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