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

• ChemBase ID: 38642
• Molecular Formular: C19H19NO4
• Molecular Mass: 325.35846
• Monoisotopic Mass: 325.13140809
• SMILES: CC(C)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(NC(C(=O)O)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C19H19NO4/c1-19(2,17(21)22)20-18(23)24-11-16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16/h3-10,16H,11H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: HOZZVEPRYYCBTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-methylpropanoic acid
• IUPAC Traditional name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-methylpropanoic acid
• Synonyms: Fmoc-α-aminoisobutyric acid; Fmoc-α-methylalanine; Fmoc-α-Me-Ala-OH; Fmoc-alpha-aminoisobutyric acid; Fmoc-2-Aminoisobutyric acid; Fmoc-α-甲基丙氨酸; Fmoc-2-氨基异丁酸

Database IDs

• CAS Number: 94744-50-0
• MDL Number: MFCD00151913
• Beilstein Number: 5604328
• PubChem SID: 24871313; 161001949
• PubChem CID: 2756096

CALCULATED PROPERTIES

• Acid pKa: 3.759696
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7369529
• LogD (pH = 7.4): 0.197654
• Log P: 3.478083
• Molar Refractivity: 89.2904 cm^3
• Polarizability: 35.835766 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182-188 °C

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: ≥97.0% (HPLC); 95+%
• Empirical Formula (Hill Notation): C19H19NO4

DETAILS

Sigma Aldrich - 47691

Packaging
5 g in glass bottle