12-{[(tert-butoxy)carbonyl]amino}dodecanoic acid

• ChemBase ID: 158434
• Molecular Formular: C17H33NO4
• Molecular Mass: 315.44822
• Monoisotopic Mass: 315.24095854
• SMILES: CC(C)(C)OC(=O)NCCCCCCCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCCCCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H33NO4/c1-17(2,3)22-16(21)18-14-12-10-8-6-4-5-7-9-11-13-15(19)20/h4-14H2,1-3H3,(H,18,21)(H,19,20)
• InChIKey: NNPOZNVKUHYVEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-{[(tert-butoxy)carbonyl]amino}dodecanoic acid
• IUPAC Traditional name: 12-[(tert-butoxycarbonyl)amino]dodecanoic acid
• Synonyms: 12-(Boc-amino)dodecanoic acid; Boc-12-Ado-OH; 12-(Boc-氨基)十二烷酸

Database IDs

• CAS Number: 18934-81-1
• MDL Number: MFCD00235887
• Beilstein Number: 1980302
• PubChem SID: 24846412; 162252570
• PubChem CID: 4428132

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7710397
• LogD (pH = 7.4): 2.0119045
• Log P: 4.426845
• Molar Refractivity: 87.1388 cm^3
• Polarizability: 34.465252 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C17H33NO4

DETAILS

Sigma Aldrich - 09780

Other Notes
Long, hydrophobic linker1; Synthesis of novel lipid2