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

• ChemBase ID: 39546
• Molecular Formular: C18H17NO4
• Molecular Mass: 311.33188
• Monoisotopic Mass: 311.11575803
• SMILES: N(C)(CC(=O)O)C(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: OC(=O)CN(C(=O)OCC1c2ccccc2c2c1cccc2)C
• InChI: InChI=1S/C18H17NO4/c1-19(10-17(20)21)18(22)23-11-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,16H,10-11H2,1H3,(H,20,21)
• InChIKey: ZHKQIADIIYMFOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}acetic acid
• IUPAC Traditional name: {[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}acetic acid
• Synonyms: Fmoc-Nalpha-methylglycine; Fmoc-N-methylglycine; Fmoc-sarcosine; Fmoc-Sar-OH; Fmoc-N-甲基甘氨酸; Fmoc-肌氨酸

Database IDs

• CAS Number: 77128-70-2
• MDL Number: MFCD00151926
• Beilstein Number: 6660958
• PubChem SID: 24871190; 161002853
• PubChem CID: 688640

CALCULATED PROPERTIES

• Acid pKa: 3.784441
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9830046
• LogD (pH = 7.4): -0.5692298
• Log P: 2.700229
• Molar Refractivity: 84.9799 cm^3
• Polarizability: 33.993576 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0%
• Empirical Formula (Hill Notation): C18H17NO4

DETAILS

Sigma Aldrich - 47595

Packaging
5 g in glass bottle