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

• ChemBase ID: 152351
• Molecular Formular: C20H21NO4
• Molecular Mass: 339.38504
• Monoisotopic Mass: 339.14705816
• SMILES: CC(C)(C(=O)O)N(C)C(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C(N(C(C(=O)O)(C)C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C20H21NO4/c1-20(2,18(22)23)21(3)19(24)25-12-17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17/h4-11,17H,12H2,1-3H3,(H,22,23)
• InChIKey: HFPNKXXPYGPHJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}-2-methylpropanoic acid
• IUPAC Traditional name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}-2-methylpropanoic acid
• Synonyms: N-Fmoc-α-(methylamino)isobutyric acid; Fmoc-N,2-dimethylalanine; Fmoc-N-Me-Aib-OH; N-Fmoc-α-(甲氨基)异丁酸; Fmoc-N,2-二甲基丙氨酸

Database IDs

• CAS Number: 400779-65-9
• MDL Number: MFCD03095509
• PubChem SID: 162246496; 24857589
• PubChem CID: 4147680

CALCULATED PROPERTIES

• Acid pKa: 3.8140926
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0131736
• LogD (pH = 7.4): 0.4459051
• Log P: 3.701759
• Molar Refractivity: 94.1871 cm^3
• Polarizability: 37.678387 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• 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: ≥96.0%
• Empirical Formula (Hill Notation): C20H21NO4

DETAILS

Sigma Aldrich - 29250

Packaging
1 g in poly tube