(2S)-5-[({[(benzyloxy)carbonyl]amino}methanimidoyl)amino]-2-{[(tert-butoxy)carbonyl]amino}pentanoic acid

• ChemBase ID: 153112
• Molecular Formular: C19H28N4O6
• Molecular Mass: 408.44882
• Monoisotopic Mass: 408.20088464
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCCNC(=N)NC(=O)OCc1ccccc1)C(=O)O
• Canonical SMILES: N=C(NC(=O)OCc1ccccc1)NCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C19H28N4O6/c1-19(2,3)29-18(27)22-14(15(24)25)10-7-11-21-16(20)23-17(26)28-12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3,(H,22,27)(H,24,25)(H3,20,21,23,26)/t14-/m0/s1
• InChIKey: FTDCZFJSCZHUMM-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-[({[(benzyloxy)carbonyl]amino}methanimidoyl)amino]-2-{[(tert-butoxy)carbonyl]amino}pentanoic acid
• IUPAC Traditional name: (2S)-5-[({[(benzyloxy)carbonyl]amino}methanimidoyl)amino]-2-[(tert-butoxycarbonyl)amino]pentanoic acid
• Synonyms: Nα-Boc-Nω-Z-L-arginine; Nω-Z-Nα-Boc-L-arginine; Boc-Arg(Z)-OH; Nα-Boc-Nω-Z-L-精氨酸; Nω-Z-Nα-Boc-L-精氨酸

Database IDs

• CAS Number: 51219-18-2
• MDL Number: MFCD00058482
• Beilstein Number: 3635752
• PubChem SID: 162247252
• PubChem CID: 11058635

CALCULATED PROPERTIES

• Acid pKa: 3.7074454
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 0.61072785
• LogD (pH = 7.4): -0.44304594
• Log P: 0.64736223
• Molar Refractivity: 114.4761 cm^3
• Polarizability: 40.556713 Å^3
• Polar Surface Area: 149.84 Å^2
• Rotatable Bonds: 11
• 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: -20°C

Product Information

• Purity: ≥98.0% (TLC)
• Grade: purum
• Empirical Formula (Hill Notation): C19H28N4O6