tert-butyl 2-[(2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}ethyl)amino]acetate hydrochloride

• ChemBase ID: 157858
• Molecular Formular: C23H29ClN2O4
• Molecular Mass: 432.94036
• Monoisotopic Mass: 432.1815851
• SMILES: CC(C)(C)OC(=O)CNCCNC(=O)OCC1c2ccccc2c2c1cccc2.Cl
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NCCNCC(=O)OC(C)(C)C.Cl
• InChI: InChI=1S/C23H28N2O4.ClH/c1-23(2,3)29-21(26)14-24-12-13-25-22(27)28-15-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20;/h4-11,20,24H,12-15H2,1-3H3,(H,25,27);1H
• InChIKey: LVIQOMHZCMGMIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[(2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}ethyl)amino]acetate hydrochloride
• IUPAC Traditional name: tert-butyl 2-[(2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}ethyl)amino]acetate hydrochloride
• Synonyms: N-[2-(Fmoc-amino)-ethyl]glycine tert-butylester hydrochloride; tert-Butyl [2-(Fmoc-amino)ethylamino]acetate hydrochloride; N-[2-(Fmoc-amino)-ethyl]-Gly-O-tBu hydrochloride; N-[2-(Fmoc-氨基)-乙基]甘氨酸叔丁酯 盐酸盐; [2-(Fmoc-氨基)乙氨基]乙酸叔丁酯 盐酸盐; N-[2-(Fmoc-氨基)-乙基]-Gly-O-tBu 盐酸盐

Database IDs

• CAS Number: 169396-88-7
• MDL Number: MFCD01863751
• Beilstein Number: 7240947
• PubChem SID: 24846377; 162251994
• PubChem CID: 16211150

CALCULATED PROPERTIES

• Acid pKa: 15.218611
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8781126
• LogD (pH = 7.4): 3.3027134
• Log P: 3.3120031
• Molar Refractivity: 111.3823 cm^3
• Polarizability: 44.991375 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 10
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C23H28N2O4 · HCl

DETAILS

Sigma Aldrich - 09660

Other Notes
Building block for preparing FMOC-protected PNA (Peptide Nucleic Acid) monomers.1,2