(2S)-5-carbamimidamido-2-(4-methylbenzenesulfonamido)pentanoic acid

• ChemBase ID: 59946
• Molecular Formular: C13H20N4O4S
• Molecular Mass: 328.3873
• Monoisotopic Mass: 328.12052614
• SMILES: S(=O)(=O)(N[C@H](C(=O)O)CCCNC(=N)N)c1ccc(cc1)C
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C13H20N4O4S/c1-9-4-6-10(7-5-9)22(20,21)17-11(12(18)19)3-2-8-16-13(14)15/h4-7,11,17H,2-3,8H2,1H3,(H,18,19)(H4,14,15,16)/t11-/m0/s1
• InChIKey: KFNRNFXZFIRNEO-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-carbamimidamido-2-(4-methylbenzenesulfonamido)pentanoic acid
• IUPAC Traditional name: (2S)-5-carbamimidamido-2-(4-methylbenzenesulfonamido)pentanoic acid
• Synonyms: p-TOSYL-L-ARGININE; Tos-Arg-OH; N~2~-[(4-methylphenyl)sulfonyl]-L-arginine

Database IDs

• CAS Number: 1159-15-5
• MDL Number: MFCD00019732
• PubChem SID: 162064709
• PubChem CID: 52501

CALCULATED PROPERTIES

• Acid pKa: 3.0885217
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -1.1934444
• LogD (pH = 7.4): -1.192457
• Log P: -1.1922458
• Molar Refractivity: 92.1581 cm^3
• Polarizability: 32.033882 Å^3
• Polar Surface Area: 145.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Classification: Rare Derivatives of Natural Compounds