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

• ChemBase ID: 141314
• Molecular Formular: C24H28N2O6
• Molecular Mass: 440.48892
• Monoisotopic Mass: 440.19473663
• SMILES: CC(C)(C)OC(=O)NCCN(CC(=O)O)C(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: OC(=O)CN(C(=O)OCC1c2ccccc2c2c1cccc2)CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H28N2O6/c1-24(2,3)32-22(29)25-12-13-26(14-21(27)28)23(30)31-15-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,20H,12-15H2,1-3H3,(H,25,29)(H,27,28)
• InChIKey: SMLJSDLXJRGOKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-{[(tert-butoxy)carbonyl]amino}ethyl)[(9H-fluoren-9-ylmethoxy)carbonyl]amino]acetic acid
• IUPAC Traditional name: ({2-[(tert-butoxycarbonyl)amino]ethyl}[(9H-fluoren-9-ylmethoxy)carbonyl]amino)acetic acid
• Synonyms: Fmoc-N-(2-Boc-aminoethyl)glycine; Fmoc-N-(2-Boc-aminoethyl)-Gly-OH; Fmoc-N-(2-Boc-氨乙基)甘氨酸; Fmoc-N-(2-Boc-氨乙基)-Gly-OH

Database IDs

• CAS Number: 141743-15-9
• MDL Number: MFCD02259490
• PubChem SID: 162235548
• PubChem CID: 2756167

CALCULATED PROPERTIES

• Acid pKa: 3.5151927
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4182788
• LogD (pH = 7.4): 0.024550103
• Log P: 3.3953426
• Molar Refractivity: 117.8027 cm^3
• Polarizability: 46.955387 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 10
• 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: ≥97.0% (HPLC)
• Empirical Formula (Hill Notation): C24H28N2O6

DETAILS

Sigma Aldrich - 670316

Packaging
500 mg in poly bottle