4-methylbenzene-1-sulfonic acid benzyl (2S)-2-amino-5-(1-nitrocarbamimidamido)pentanoate

• ChemBase ID: 133957
• Molecular Formular: C20H27N5O7S
• Molecular Mass: 481.52268
• Monoisotopic Mass: 481.16311923
• SMILES: Cc1ccc(cc1)S(=O)(=O)O.c1ccc(cc1)COC(=O)[C@H](CCCNC(=N)N[N+](=O)[O-])N
• Canonical SMILES: N[C@H](C(=O)OCc1ccccc1)CCCNC(=N)N[N+](=O)[O-].Cc1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C13H19N5O4.C7H8O3S/c14-11(7-4-8-16-13(15)17-18(20)21)12(19)22-9-10-5-2-1-3-6-10;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,5-6,11H,4,7-9,14H2,(H3,15,16,17);2-5H,1H3,(H,8,9,10)/t11-;/m0./s1
• InChIKey: DUIFZPVSNBDNLZ-MERQFXBCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1-sulfonic acid benzyl (2S)-2-amino-5-(1-nitrocarbamimidamido)pentanoate
• IUPAC Traditional name: toluenesulfonic acid benzyl (2S)-2-amino-5-(1-nitrocarbamimidamido)pentanoate
• Synonyms: NωNitro-L-arginine benzyl ester p-toluenesulfonate salt; Nω硝基-L-精氨酸苄酯 对甲苯磺酸盐

Database IDs

• CAS Number: 7672-27-7
• MDL Number: MFCD00083444
• PubChem SID: 162228234; 24897582
• PubChem CID: 13503921

CALCULATED PROPERTIES

• Acid pKa: 10.024231
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.3945733
• LogD (pH = 7.4): 0.6046435
• Log P: 0.79668355
• Molar Refractivity: 90.2911 cm^3
• Polarizability: 30.411842 Å^3
• Polar Surface Area: 146.05 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥95% (TLC)