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

• ChemBase ID: 38654
• Molecular Formular: C23H20N2O4
• Molecular Mass: 388.4159
• Monoisotopic Mass: 388.14230713
• SMILES: c1ncc(cc1)C[C@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(N[C@@H](C(=O)O)Cc1cccnc1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H20N2O4/c26-22(27)21(12-15-6-5-11-24-13-15)25-23(28)29-14-20-18-9-3-1-7-16(18)17-8-2-4-10-19(17)20/h1-11,13,20-21H,12,14H2,(H,25,28)(H,26,27)/t21-/m1/s1
• InChIKey: JQLPMTXRCLXOJO-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175453-07-3; 142994-45-4
• MDL Number: MFCD00080267; MFCD00144887
• Beilstein Number: 9223259
• PubChem SID: 161001961; 24870992
• PubChem CID: 2734472

CALCULATED PROPERTIES

• Acid pKa: 3.534212
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8286283
• LogD (pH = 7.4): 0.29178852
• Log P: 2.45118
• Molar Refractivity: 107.0392 cm^3
• Polarizability: 42.69004 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: ≥98.0% (HPLC)
• Grade: purum
• Empirical Formula (Hill Notation): C23H20N2O4