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

• ChemBase ID: 813088
• Molecular Formular: C11H21NO4
• Molecular Mass: 231.28874
• Monoisotopic Mass: 231.14705816
• SMILES: C(=O)(CC(CCC)NC(=O)OC(C)(C)C)O
• Canonical SMILES: CCCC(NC(=O)OC(C)(C)C)CC(=O)O
• InChI: InChI=1S/C11H21NO4/c1-5-6-8(7-9(13)14)12-10(15)16-11(2,3)4/h8H,5-7H2,1-4H3,(H,12,15)(H,13,14)
• InChIKey: WTYLEXCGLNFFIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}hexanoic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]hexanoic acid
• Synonyms: 3-TERT-BUTOXYCARBONYLAMINO-HEXANOIC ACID

Database IDs

• CAS Number: 282524-95-2

CALCULATED PROPERTIES

• Acid pKa: 4.652936
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0613912
• LogD (pH = 7.4): -0.7161985
• Log P: 1.9653007
• Molar Refractivity: 59.1196 cm^3
• Polarizability: 23.466265 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%