10-{[(tert-butoxy)carbonyl]amino}decanoic acid

• ChemBase ID: 162474
• Molecular Formular: C15H29NO4
• Molecular Mass: 287.39506
• Monoisotopic Mass: 287.20965841
• SMILES: N(CCCCCCCCCC(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)CCCCCCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H29NO4/c1-15(2,3)20-14(19)16-12-10-8-6-4-5-7-9-11-13(17)18/h4-12H2,1-3H3,(H,16,19)(H,17,18)
• InChIKey: DUNPXMOBBKBKHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-{[(tert-butoxy)carbonyl]amino}decanoic acid
• IUPAC Traditional name: 10-[(tert-butoxycarbonyl)amino]decanoic acid
• Synonyms: 10-[[(1,1-Dimethylethoxy)carbonyl]amino]decanoic Acid; 10-(N-Boc-amino)decanoic Acid

Database IDs

• CAS Number: 173606-50-3
• PubChem SID: 162256609
• PubChem CID: 4321832

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8819022
• LogD (pH = 7.4): 1.1227672
• Log P: 3.5377078
• Molar Refractivity: 77.9368 cm^3
• Polarizability: 30.7933 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B617775

An aliphatic carboxylic acid containing an amine protecting group. Used as a reagent in the preparation of various pharmaceutical compounds.