3-{[(tert-butoxy)carbonyl]amino}hexanedioic acid

• ChemBase ID: 39366
• Molecular Formular: C11H19NO6
• Molecular Mass: 261.27166
• Monoisotopic Mass: 261.12123733
• SMILES: C(CC(CC(=O)O)NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)CC(NC(=O)OC(C)(C)C)CCC(=O)O
• InChI: InChI=1S/C11H19NO6/c1-11(2,3)18-10(17)12-7(6-9(15)16)4-5-8(13)14/h7H,4-6H2,1-3H3,(H,12,17)(H,13,14)(H,15,16)
• InChIKey: BWZYMMYMEYGJOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}hexanedioic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]hexanedioic acid
• Synonyms: Boc-3-aminoadipic acid

Database IDs

• MDL Number: MFCD02682491
• PubChem SID: 161002673
• PubChem CID: 46737459

CALCULATED PROPERTIES

• Acid pKa: 3.9538617
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8050025
• LogD (pH = 7.4): -5.2585106
• Log P: 0.6450589
• Molar Refractivity: 60.785 cm^3
• Polarizability: 24.128103 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false