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

• ChemBase ID: 796586
• Molecular Formular: C11H21NO4
• Molecular Mass: 231.28874
• Monoisotopic Mass: 231.14705816
• SMILES: C(=O)([C@H](CCCC)NC(=O)OC(C)(C)C)O
• Canonical SMILES: CCCC[C@@H](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)/t8-/m0/s1
• InChIKey: ZIOCIQJXEKFHJO-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}hexanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]hexanoic acid
• Synonyms: (S)-2-((tert-Butoxycarbonyl)aMino)hexanoic acid

Database IDs

• CAS Number: 6404-28-0

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

Product Information

• Purity: 97%