3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 39447
• Molecular Formular: C18H17NO4
• Molecular Mass: 311.33188
• Monoisotopic Mass: 311.11575803
• SMILES: C(CNC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
• Canonical SMILES: OC(=O)CCNC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C18H17NO4/c20-17(21)9-10-19-18(22)23-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16H,9-11H2,(H,19,22)(H,20,21)
• InChIKey: LINBWYYLPWJQHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: 3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: Fmoc-beta -alanine; Fmoc-β-alanine; Fmoc-β-Ala-OH; Fmoc-β-丙氨酸

Database IDs

• CAS Number: 35737-10-1
• MDL Number: MFCD00063328
• Beilstein Number: 2302327
• PubChem SID: 161002754; 24871178
• PubChem CID: 2724630

CALCULATED PROPERTIES

• Acid pKa: 4.1591187
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.356116
• LogD (pH = 7.4): -0.3472862
• Log P: 2.7135656
• Molar Refractivity: 84.7826 cm^3
• Polarizability: 33.993576 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-147 °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: ≥99.0% (HPLC)
• Empirical Formula (Hill Notation): C18H17NO4

DETAILS

Sigma Aldrich - 47587

Packaging
5, 25 g in poly bottle