(4-nitrophenyl)methyl (2S)-2-{[(benzyloxy)carbonyl]amino}-5-carbamimidamidopentanoate hydrochloride

• ChemBase ID: 139228
• Molecular Formular: C21H26ClN5O6
• Molecular Mass: 479.91404
• Monoisotopic Mass: 479.15716126
• SMILES: c1ccc(cc1)COC(=O)N[C@@H](CCCNC(=N)N)C(=O)OCc1ccc(cc1)[N+](=O)[O-].Cl
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)OCc1ccc(cc1)[N+](=O)[O-])NC(=O)OCc1ccccc1.Cl
• InChI: InChI=1S/C21H25N5O6.ClH/c22-20(23)24-12-4-7-18(25-21(28)32-14-15-5-2-1-3-6-15)19(27)31-13-16-8-10-17(11-9-16)26(29)30;/h1-3,5-6,8-11,18H,4,7,12-14H2,(H,25,28)(H4,22,23,24);1H/t18-;/m0./s1
• InChIKey: NZOFENWQBGWSEU-FERBBOLQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-nitrophenyl)methyl (2S)-2-{[(benzyloxy)carbonyl]amino}-5-carbamimidamidopentanoate hydrochloride
• IUPAC Traditional name: (4-nitrophenyl)methyl (2S)-2-{[(benzyloxy)carbonyl]amino}-5-carbamimidamidopentanoate hydrochloride
• Synonyms: Nα-Z-L-arginine 4-nitrobenzyl ester hydrochloride; Z-Arg-ONbzl hydrochloride; Nα-Z-L-精氨酸 4-硝基苄酯 盐酸盐; Z-Arg-ONbzl 盐酸盐

Database IDs

• CAS Number: 66735-62-4
• MDL Number: MFCD01632079
• Beilstein Number: 2030445
• PubChem SID: 162233476; 24890221
• PubChem CID: 16218809

CALCULATED PROPERTIES

• Acid pKa: 12.914313
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.06859117
• LogD (pH = 7.4): 0.07167244
• Log P: 2.1741173
• Molar Refractivity: 126.3095 cm^3
• Polarizability: 44.10423 Å^3
• Polar Surface Area: 172.35 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0%
• Empirical Formula (Hill Notation): C21H25N5O6 · HCl