methyl (2S)-5-carbamimidamido-2-(4-methylbenzenesulfonamido)pentanoate hydrochloride

• ChemBase ID: 797008
• Molecular Formular: C14H23ClN4O4S
• Molecular Mass: 378.87482
• Monoisotopic Mass: 378.11285392
• SMILES: Cl.C(=O)([C@H](CCCNC(=N)N)NS(=O)(=O)c1ccc(cc1)C)OC
• Canonical SMILES: COC(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)CCCNC(=N)N.Cl
• InChI: InChI=1S/C14H22N4O4S.ClH/c1-10-5-7-11(8-6-10)23(20,21)18-12(13(19)22-2)4-3-9-17-14(15)16;/h5-8,12,18H,3-4,9H2,1-2H3,(H4,15,16,17);1H/t12-;/m0./s1
• InChIKey: JIQFFACVQXXHMY-YDALLXLXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-5-carbamimidamido-2-(4-methylbenzenesulfonamido)pentanoate hydrochloride
• IUPAC Traditional name: tosyl-L-arginine methyl ester hydrochloride
• Synonyms: (S)-Methyl 5-guanidino-2-(4-MethylphenylsulfonaMido)pentanoate hydrochloride

Database IDs

• CAS Number: 1784-03-8

CALCULATED PROPERTIES

• Acid pKa: 10.354648
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.8157995
• LogD (pH = 7.4): -1.7515968
• Log P: 0.23181371
• Molar Refractivity: 96.9272 cm^3
• Polarizability: 34.102673 Å^3
• Polar Surface Area: 134.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%