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

• ChemBase ID: 153080
• Molecular Formular: C22H24N2O6
• Molecular Mass: 412.43576
• Monoisotopic Mass: 412.1634365
• SMILES: CC(C)(C)OC(=O)NC(C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C(NC(C(=O)O)NC(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H24N2O6/c1-22(2,3)30-21(28)24-18(19(25)26)23-20(27)29-12-17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17/h4-11,17-18H,12H2,1-3H3,(H,23,27)(H,24,28)(H,25,26)
• InChIKey: AWCFKRJSLGKRNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}acetic acid
• IUPAC Traditional name: [(tert-butoxycarbonyl)amino]({[(9H-fluoren-9-ylmethoxy)carbonyl]amino})acetic acid
• Synonyms: N-Boc-N′-Fmoc-diaminoacetic acid; N-Boc-N′-Fmoc-二氨基乙酸

Database IDs

• CAS Number: 176039-39-7
• MDL Number: MFCD00273452
• Beilstein Number: 6163483
• PubChem SID: 162247220; 24849341
• PubChem CID: 2756065

CALCULATED PROPERTIES

• Acid pKa: 3.4789214
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5610988
• LogD (pH = 7.4): 0.19145644
• Log P: 3.5730288
• Molar Refractivity: 107.8121 cm^3
• Polarizability: 43.27949 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 8
• 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: ≥95.0% (HPLC)
• Grade: technical
• Empirical Formula (Hill Notation): C22H24N2O6

DETAILS

Sigma Aldrich - 15513

Packaging
1 g in poly tube
5 g in poly bottle