6-azido-2-{[(tert-butoxy)carbonyl]amino}hexanoic acid

• ChemBase ID: 38711
• Molecular Formular: C11H20N4O4
• Molecular Mass: 272.3009
• Monoisotopic Mass: 272.14845514
• SMILES: N(C(C(=O)O)CCCCN=[N+]=[N-])C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)C(NC(=O)OC(C)(C)C)CCCCN=[N+]=[N-]
• InChI: InChI=1S/C11H20N4O4/c1-11(2,3)19-10(18)14-8(9(16)17)6-4-5-7-13-15-12/h8H,4-7H2,1-3H3,(H,14,18)(H,16,17)
• InChIKey: SKRPDWWWUARZIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-azido-2-{[(tert-butoxy)carbonyl]amino}hexanoic acid
• IUPAC Traditional name: 6-azido-2-[(tert-butoxycarbonyl)amino]hexanoic acid
• Synonyms: Boc-Lys(N3)-OH

Database IDs

• MDL Number: MFCD09750502
• PubChem SID: 161002018
• PubChem CID: 45934216

CALCULATED PROPERTIES

• Acid pKa: 3.7896805
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.044873074
• LogD (pH = 7.4): -1.6453245
• Log P: 1.7087116
• Molar Refractivity: 67.3175 cm^3
• Polarizability: 25.825008 Å^3
• Polar Surface Area: 105.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false