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

• ChemBase ID: 152384
• Molecular Formular: C11H23ClN4O4
• Molecular Mass: 310.77772
• Monoisotopic Mass: 310.14078292
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCCNC(=N)N)C(=O)O.Cl
• Canonical SMILES: OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCCNC(=N)N.Cl
• InChI: InChI=1S/C11H22N4O4.ClH/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/t7-;/m0./s1
• InChIKey: HDELGKMVZYHPPB-FJXQXJEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-5-carbamimidamidopentanoic acid hydrochloride
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-5-carbamimidamidopentanoic acid hydrochloride
• Synonyms: Nα-Boc-L-arginine hydrochloride; Boc-Arg-OH hydrochloride; Nα-Boc-L-精氨酸 盐酸盐; Boc-Arg-OH 盐酸盐

Database IDs

• CAS Number: 35897-34-8
• MDL Number: MFCD00063594
• Beilstein Number: 3658939
• PubChem SID: 162246529; 24849048
• PubChem CID: 2724767

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

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

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C11H22N4O4 · HCl

DETAILS

Sigma Aldrich - 15063

Packaging
5 g in poly bottle