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

• ChemBase ID: 38561
• Molecular Formular: C11H21NO4
• Molecular Mass: 231.28874
• Monoisotopic Mass: 231.14705816
• SMILES: C(CC)CC(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H21NO4/c1-5-6-7-8(9(13)14)12-10(15)16-11(2,3)4/h8H,5-7H2,1-4H3,(H,12,15)(H,13,14)
• InChIKey: ZIOCIQJXEKFHJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}hexanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]hexanoic acid
• Synonyms: 2-{[(tert-butoxy)carbonyl]amino}hexanoic acid; Boc-D-Nle-OH

Database IDs

• CAS Number: 55674-63-0
• MDL Number: MFCD01326593; MFCD00063168
• PubChem SID: 161001868
• PubChem CID: 333435

CALCULATED PROPERTIES

• Acid pKa: 4.198628
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0050616
• LogD (pH = 7.4): -0.70934385
• Log P: 2.3250458
• Molar Refractivity: 59.0963 cm^3
• Polarizability: 23.466265 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.759

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%