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

• ChemBase ID: 140495
• Molecular Formular: C26H32N2O6
• Molecular Mass: 468.54208
• Monoisotopic Mass: 468.22603675
• SMILES: CC(C)(C)OC(=O)NCCCCN(CC(=O)O)C(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: OC(=O)CN(C(=O)OCC1c2ccccc2c2c1cccc2)CCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H32N2O6/c1-26(2,3)34-24(31)27-14-8-9-15-28(16-23(29)30)25(32)33-17-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h4-7,10-13,22H,8-9,14-17H2,1-3H3,(H,27,31)(H,29,30)
• InChIKey: MNAXPVXIHALBEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-{[(tert-butoxy)carbonyl]amino}butyl)[(9H-fluoren-9-ylmethoxy)carbonyl]amino]acetic acid
• IUPAC Traditional name: ({4-[(tert-butoxycarbonyl)amino]butyl}[(9H-fluoren-9-ylmethoxy)carbonyl]amino)acetic acid
• Synonyms: Fmoc-Nlys(Boc)-OH; Fmoc-N-(4-Boc-aminobutyl)glycine; Fmoc-N-(4-Boc-aminobutyl)-Gly-OH; Fmoc-N-(4-Boc-氨丁基)甘氨酸; Fmoc-N-(4-Boc-氨丁基)-Gly-OH

Database IDs

• CAS Number: 171856-09-0
• MDL Number: MFCD04112689
• PubChem SID: 162234739
• PubChem CID: 2756169

CALCULATED PROPERTIES

• Acid pKa: 3.7241926
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.197232
• LogD (pH = 7.4): 0.6771007
• Log P: 3.9726648
• Molar Refractivity: 127.3127 cm^3
• Polarizability: 50.63361 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C26H32N2O6

DETAILS

Sigma Aldrich - 670413

Packaging
500 mg in poly bottle