9-{[(tert-butoxy)carbonyl]amino}nonanoic acid

• ChemBase ID: 294787
• Molecular Formular: C14H27NO4
• Molecular Mass: 273.36848
• Monoisotopic Mass: 273.19400835
• SMILES: CC(C)(C)OC(=O)NCCCCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H27NO4/c1-14(2,3)19-13(18)15-11-9-7-5-4-6-8-10-12(16)17/h4-11H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: QCCWTNAQYOOPQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{[(tert-butoxy)carbonyl]amino}nonanoic acid
• IUPAC Traditional name: 9-[(tert-butoxycarbonyl)amino]nonanoic acid
• Synonyms: 9-((tert-Butoxycarbonyl)amino)nonanoic acid

Database IDs

• CAS Number: 173435-78-4
• MDL Number: MFCD02092968
• PubChem SID: 180680318
• PubChem CID: 4170356

CALCULATED PROPERTIES

• Acid pKa: 4.96525
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4475958
• LogD (pH = 7.4): 0.69038236
• Log P: 3.0931392
• Molar Refractivity: 73.3358 cm^3
• Polarizability: 28.959097 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%