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

• ChemBase ID: 133067
• Molecular Formular: C15H25ClN2O4S
• Molecular Mass: 364.888
• Monoisotopic Mass: 364.12235597
• SMILES: CCOC(=O)C(CCCCNS(=O)(=O)c1ccc(cc1)C)N.Cl
• Canonical SMILES: CCOC(=O)C(CCCCNS(=O)(=O)c1ccc(cc1)C)N.Cl
• InChI: InChI=1S/C15H24N2O4S.ClH/c1-3-21-15(18)14(16)6-4-5-11-17-22(19,20)13-9-7-12(2)8-10-13;/h7-10,14,17H,3-6,11,16H2,1-2H3;1H
• InChIKey: PANCUSOLRKZFFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-6-(4-methylbenzenesulfonamido)hexanoate hydrochloride
• IUPAC Traditional name: ethyl 2-amino-6-(4-methylbenzenesulfonamido)hexanoate hydrochloride
• Synonyms: Nε-p-Tosyl-L-lysine ethyl ester hydrochloride

Database IDs

• CAS Number: 132567-23-8
• MDL Number: MFCD00133594
• PubChem SID: 24899965; 162227344
• PubChem CID: 16220003

CALCULATED PROPERTIES

• Acid pKa: 10.404486
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.13882996
• LogD (pH = 7.4): 1.4339415
• Log P: 1.733923
• Molar Refractivity: 85.5622 cm^3
• Polarizability: 34.41292 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C