11-{[(tert-butoxy)carbonyl]amino}undecanoic acid

• ChemBase ID: 38461
• Molecular Formular: C16H31NO4
• Molecular Mass: 301.42164
• Monoisotopic Mass: 301.22530848
• SMILES: C(CCCCCC(=O)O)CCCCNC(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)CCCCCCCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H31NO4/c1-16(2,3)21-15(20)17-13-11-9-7-5-4-6-8-10-12-14(18)19/h4-13H2,1-3H3,(H,17,20)(H,18,19)
• InChIKey: HPTPZJBSQUULAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-{[(tert-butoxy)carbonyl]amino}undecanoic acid
• IUPAC Traditional name: 11-[(tert-butoxycarbonyl)amino]undecanoic acid
• Synonyms: Boc-11-aminoundecanoic acid; 11-(Boc-amino)undecanoic acid; Boc-11-Aun-OH; 11-(Boc-氨基)十一烷酸

Database IDs

• CAS Number: 10436-25-6
• MDL Number: MFCD00076902
• Beilstein Number: 1975656
• PubChem SID: 161001768; 24844965
• PubChem CID: 4229290

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3264709
• LogD (pH = 7.4): 1.5673358
• Log P: 3.9822764
• Molar Refractivity: 82.5378 cm^3
• Polarizability: 32.628742 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 22-24/25
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C16H31NO4

DETAILS

Sigma Aldrich - 00045

Other Notes
Protected amino alkyl spacer; Reagent for introducing a peptidomimetic analogue of a tetrapeptide residue1