(2S)-2-{[(tert-butoxy)carbonyl]amino}-5-carbamimidamidopentanoic acid hydrate hydrochloride

• ChemBase ID: 103061
• Molecular Formular: C11H25ClN4O5
• Molecular Mass: 328.793
• Monoisotopic Mass: 328.1513476
• SMILES: O.Cl.CC(C)(C)OC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
• Canonical SMILES: OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCCNC(=N)N.O.Cl
• InChI: InChI=1S/C11H22N4O4.ClH.H2O/c1-11(2,3)19-10(18)15-7(8(16)17)5-4-6-14-9(12)13;;/h7H,4-6H2,1-3H3,(H,15,18)(H,16,17)(H4,12,13,14);1H;1H2/t7-;;/m0../s1
• InChIKey: OVXLPYFDJUFEHQ-KLXURFKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-5-carbamimidamidopentanoic acid hydrate hydrochloride
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-5-carbamimidamidopentanoic acid hydrate hydrochloride
• Synonyms: Boc-Arg-OH hydrochloride; N-α-t-BOC-L-ARGININE MONOHYDROCHLORIDE MONOHYDRATE

Database IDs

• CAS Number: 35897-34-8
• PubChem SID: 162091212
• PubChem CID: 2729004

CALCULATED PROPERTIES

• Acid pKa: 3.727742
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -1.6478137
• LogD (pH = 7.4): -1.6418666
• Log P: -1.6418374
• Molar Refractivity: 78.7961 cm^3
• Polarizability: 26.542439 Å^3
• Polar Surface Area: 137.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02150481

Monohydrochloride
Monohydrate