2-{[(9H-fluoren-9-ylmethoxy)carbonyl][(2,4,6-trimethoxyphenyl)methyl]amino}acetic acid

• ChemBase ID: 142627
• Molecular Formular: C27H27NO7
• Molecular Mass: 477.50578
• Monoisotopic Mass: 477.17875221
• SMILES: COc1cc(c(c(c1)OC)CN(CC(=O)O)C(=O)OCC1c2ccccc2c2c1cccc2)OC
• Canonical SMILES: COc1cc(OC)cc(c1CN(C(=O)OCC1c2ccccc2c2c1cccc2)CC(=O)O)OC
• InChI: InChI=1S/C27H27NO7/c1-32-17-12-24(33-2)22(25(13-17)34-3)14-28(15-26(29)30)27(31)35-16-23-20-10-6-4-8-18(20)19-9-5-7-11-21(19)23/h4-13,23H,14-16H2,1-3H3,(H,29,30)
• InChIKey: QRIVZMBKOCDKBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl][(2,4,6-trimethoxyphenyl)methyl]amino}acetic acid
• IUPAC Traditional name: {[(9H-fluoren-9-ylmethoxy)carbonyl][(2,4,6-trimethoxyphenyl)methyl]amino}acetic acid
• Synonyms: N-Fmoc-N-(2,4,6-trimethoxybenzyl)glycine; Fmoc-Tmb-Gly-OH; N-Fmoc-N-(2,4,6-三甲氧基苄基)甘氨酸

Database IDs

• CAS Number: 166881-43-2
• MDL Number: MFCD09952622
• PubChem SID: 162236853
• PubChem CID: 56777269

CALCULATED PROPERTIES

• Acid pKa: 3.4111316
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8747628
• LogD (pH = 7.4): 0.5516132
• Log P: 3.9516883
• Molar Refractivity: 128.9821 cm^3
• Polarizability: 51.14327 Å^3
• Polar Surface Area: 94.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335-H413
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (HPLC)
• Empirical Formula (Hill Notation): C27H27NO7

DETAILS

Sigma Aldrich - 711640

Packaging
500 mg in glass bottle