(2S)-2,6-diamino-N-(4-nitrophenyl)hexanamide dihydrobromide

• ChemBase ID: 104266
• Molecular Formular: C12H20Br2N4O3
• Molecular Mass: 428.1202
• Monoisotopic Mass: 425.99021452
• SMILES: Br.Br.NCCCC[C@H](N)C(=O)Nc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: NCCCC[C@@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])N.Br.Br
• InChI: InChI=1S/C12H18N4O3.2BrH/c13-8-2-1-3-11(14)12(17)15-9-4-6-10(7-5-9)16(18)19;;/h4-7,11H,1-3,8,13-14H2,(H,15,17);2*1H/t11-;;/m0../s1
• InChIKey: OGBCOCPRBXZLNA-IDMXKUIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2,6-diamino-N-(4-nitrophenyl)hexanamide dihydrobromide
• IUPAC Traditional name: (2S)-2,6-diamino-N-(4-nitrophenyl)hexanamide dihydrobromide
• Synonyms: L-LYSINE p-NITROANILIDE

Database IDs

• CAS Number: 40492-96-4
• PubChem SID: 162091510
• PubChem CID: 24802272

CALCULATED PROPERTIES

• Acid pKa: 12.701343
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.9476542
• LogD (pH = 7.4): -2.8702586
• Log P: 0.66367406
• Molar Refractivity: 73.4115 cm^3
• Polarizability: 27.510038 Å^3
• Polar Surface Area: 126.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 02155291

Dihydrobromide Crystalline