(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(pyridin-2-yl)propanoic acid

• ChemBase ID: 38649
• Molecular Formular: C23H20N2O4
• Molecular Mass: 388.4159
• Monoisotopic Mass: 388.14230713
• SMILES: c1cnc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccn1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H20N2O4/c26-22(27)21(13-15-7-5-6-12-24-15)25-23(28)29-14-20-18-10-3-1-8-16(18)17-9-2-4-11-19(17)20/h1-12,20-21H,13-14H2,(H,25,28)(H,26,27)/t21-/m0/s1
• InChIKey: DXIVJCDZOMUITR-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(pyridin-2-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(pyridin-2-yl)propanoic acid
• Synonyms: Fmoc-3-(2-pyridyl)-L-alanine; Fmoc-β-(2-pyridyl)-Ala-OH; 3-Pyridin-2-yl-D-alanine, N-FMOC protected; Fmoc-L-2-pyridylalanine; Fmoc-L-3-(2-吡啶基)-丙氨酸

Database IDs

• CAS Number: 185379-39-2; 185379-40-2
• MDL Number: MFCD00672564; MFCD00672565
• PubChem SID: 24870846; 161001956
• PubChem CID: 978320

CALCULATED PROPERTIES

• Acid pKa: 3.4940407
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.614634
• LogD (pH = 7.4): 0.1849798
• Log P: 2.410514
• Molar Refractivity: 106.4614 cm^3
• Polarizability: 42.690563 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; 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)
• Empirical Formula (Hill Notation): C23H20N2O4

DETAILS

Sigma Aldrich - 47292

Packaging
1 g in poly tube