2-({1-[(tert-butoxy)carbonyl]piperidin-4-yl}[(9H-fluoren-9-ylmethoxy)carbonyl]amino)acetic acid

• ChemBase ID: 139271
• Molecular Formular: C27H32N2O6
• Molecular Mass: 480.55278
• Monoisotopic Mass: 480.22603675
• SMILES: CC(C)(C)OC(=O)N1CCC(CC1)N(CC(=O)O)C(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: OC(=O)CN(C(=O)OCC1c2ccccc2c2c1cccc2)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H32N2O6/c1-27(2,3)35-25(32)28-14-12-18(13-15-28)29(16-24(30)31)26(33)34-17-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-11,18,23H,12-17H2,1-3H3,(H,30,31)
• InChIKey: VDSAYWOINWZBBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1-[(tert-butoxy)carbonyl]piperidin-4-yl}[(9H-fluoren-9-ylmethoxy)carbonyl]amino)acetic acid
• IUPAC Traditional name: {[1-(tert-butoxycarbonyl)piperidin-4-yl][(9H-fluoren-9-ylmethoxy)carbonyl]amino}acetic acid
• Synonyms: Fmoc-N-(1-Boc-4-piperidyl)glycine; Fmoc-N-(1-Boc-4-哌啶基)甘氨酸

Database IDs

• CAS Number: 269078-80-0
• MDL Number: MFCD02179647
• PubChem SID: 24881156; 162233519
• PubChem CID: 2756163

CALCULATED PROPERTIES

• Acid pKa: 3.6666315
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7961406
• LogD (pH = 7.4): 0.30856994
• Log P: 3.62718
• Molar Refractivity: 130.1314 cm^3
• Polarizability: 51.74785 Å^3
• Polar Surface Area: 96.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C27H32N2O6

DETAILS

Sigma Aldrich - 58709

Packaging
5 g in poly bottle