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

• ChemBase ID: 141466
• Molecular Formular: C26H25NO6
• Molecular Mass: 447.4798
• Monoisotopic Mass: 447.16818753
• SMILES: COc1ccc(c(c1)OC)CN(CC(=O)O)C(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: COc1cc(OC)ccc1CN(C(=O)OCC1c2ccccc2c2c1cccc2)CC(=O)O
• InChI: InChI=1S/C26H25NO6/c1-31-18-12-11-17(24(13-18)32-2)14-27(15-25(28)29)26(30)33-16-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-13,23H,14-16H2,1-2H3,(H,28,29)
• InChIKey: UIDQSTVPYKMCEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2,4-dimethoxyphenyl)methyl][(9H-fluoren-9-ylmethoxy)carbonyl]amino}acetic acid
• IUPAC Traditional name: {[(2,4-dimethoxyphenyl)methyl][(9H-fluoren-9-ylmethoxy)carbonyl]amino}acetic acid
• Synonyms: Fmoc-Dmb-Gly-OH; Fmoc-N-(2,4-dimethoxybenzyl)glycine; Fmoc-N-(2,4-dimethoxybenzyl)-Gly-OH; Fmoc-N-(2,4-二甲氧基苄基)甘氨酸; Fmoc-N-(2,4-二甲氧基苄基)-Gly-OH

Database IDs

• CAS Number: 166881-42-1
• MDL Number: MFCD08064316
• PubChem SID: 162235700
• PubChem CID: 10742066

CALCULATED PROPERTIES

• Acid pKa: 3.5047684
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1222696
• LogD (pH = 7.4): 0.73540354
• Log P: 4.1093593
• Molar Refractivity: 122.5189 cm^3
• Polarizability: 48.62096 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413
• 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): C26H25NO6

DETAILS

Sigma Aldrich - 689459

Packaging
1 g in poly bottle
250 mg in poly bottle