(2S)-5-carbamimidamido-2-(4-methylbenzenesulfonamido)pentanamide hydrochloride

• ChemBase ID: 287527
• Molecular Formular: C13H22ClN5O3S
• Molecular Mass: 363.86348
• Monoisotopic Mass: 363.11318827
• SMILES: NC(=N)NCCC[C@@H](C(=O)N)NS(=O)(=O)c1ccc(cc1)C.Cl
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)N)NS(=O)(=O)c1ccc(cc1)C.Cl
• InChI: InChI=1S/C13H21N5O3S.ClH/c1-9-4-6-10(7-5-9)22(20,21)18-11(12(14)19)3-2-8-17-13(15)16;/h4-7,11,18H,2-3,8H2,1H3,(H2,14,19)(H4,15,16,17);1H/t11-;/m0./s1
• InChIKey: ULGNEWYDCYUHJH-MERQFXBCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-carbamimidamido-2-(4-methylbenzenesulfonamido)pentanamide hydrochloride
• IUPAC Traditional name: (2S)-5-carbamimidamido-2-(4-methylbenzenesulfonamido)pentanamide hydrochloride
• Synonyms: Tos-Arg-NH2 HCl

Database IDs

• CAS Number: 14279-64-2
• MDL Number: MFCD00035002
• PubChem SID: 180673058
• PubChem CID: 18647207

CALCULATED PROPERTIES

• Acid pKa: 10.358858
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -2.7686453
• LogD (pH = 7.4): -2.7050824
• Log P: -0.72040004
• Molar Refractivity: 93.9803 cm^3
• Polarizability: 32.696335 Å^3
• Polar Surface Area: 151.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%