(2S)-2-{[(benzyloxy)carbonyl]amino}-5-carbamimidamidopentanoic acid hydrochloride

• ChemBase ID: 103098
• Molecular Formular: C14H21ClN4O4
• Molecular Mass: 344.79394
• Monoisotopic Mass: 344.12513285
• SMILES: Cl.NC(=N)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)O)NC(=O)OCc1ccccc1.Cl
• InChI: InChI=1S/C14H20N4O4.ClH/c15-13(16)17-8-4-7-11(12(19)20)18-14(21)22-9-10-5-2-1-3-6-10;/h1-3,5-6,11H,4,7-9H2,(H,18,21)(H,19,20)(H4,15,16,17);1H/t11-;/m0./s1
• InChIKey: HHCPMSWPCALFQJ-MERQFXBCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(benzyloxy)carbonyl]amino}-5-carbamimidamidopentanoic acid hydrochloride
• IUPAC Traditional name: (2S)-2-{[(benzyloxy)carbonyl]amino}-5-carbamimidamidopentanoic acid hydrochloride
• Synonyms: Z-Arg-OH hydrochloride; N-α-CBZ-L-ARGININE; Nα-Z-L-arginine hydrochloride; Z-Arg-OH hydrochloride; Cbz-L-arginine hydrochloride; Nα-CBZ-L-精氨酸 盐酸盐; Z-Arg-OH 盐酸盐

Database IDs

• CAS Number: 56672-63-0
• MDL Number: MFCD00038946
• Beilstein Number: 4622382
• PubChem SID: 162090187; 24890220
• PubChem CID: 13104814

CALCULATED PROPERTIES

• Acid pKa: 3.545647
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -0.9752472
• LogD (pH = 7.4): -0.9713254
• Log P: -0.9713116
• Molar Refractivity: 89.6031 cm^3
• Polarizability: 30.55152 Å^3
• Polar Surface Area: 137.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (TLC); 95+%
• Empirical Formula (Hill Notation): C14H20N4O4 · HCl

DETAILS

MP Biomedicals - 02150571

Hydrochloride
Crystalline