(2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(pyridin-4-yl)propanoic acid

• ChemBase ID: 38656
• Molecular Formular: C23H20N2O4
• Molecular Mass: 388.4159
• Monoisotopic Mass: 388.14230713
• SMILES: n1ccc(cc1)C[C@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(N[C@@H](C(=O)O)Cc1ccncc1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H20N2O4/c26-22(27)21(13-15-9-11-24-12-10-15)25-23(28)29-14-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-12,20-21H,13-14H2,(H,25,28)(H,26,27)/t21-/m1/s1
• InChIKey: SCSSXJVRZMQUKA-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(pyridin-4-yl)propanoic acid
• IUPAC Traditional name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(pyridin-4-yl)propanoic acid
• Synonyms: 3-Pyridin-4-yl-L-alanine, N-FMOC protected; Fmoc-3-(4-pyridyl)-D-alanine; Fmoc-β-(4-pyridyl)-D-Ala-OH; Fmoc-beta-(4-pyridyl)-D-Ala-OH; N-Fmoc-3-(4-pyridyl)-D-alanine; Fmoc-D-4-pyridylalanine; Fmoc-3-(4-吡啶基)-D-丙氨酸; N-Fmoc-3-(4-吡啶基)-D-丙氨酸

Database IDs

• CAS Number: 169555-95-7; 205528-30-9
• MDL Number: MFCD00672567; MFCD00672566
• PubChem SID: 24870847; 161001963
• PubChem CID: 978323

CALCULATED PROPERTIES

• Acid pKa: 3.542382
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8757976
• LogD (pH = 7.4): 0.33439958
• Log P: 2.4285822
• Molar Refractivity: 107.0392 cm^3
• Polarizability: 42.689877 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; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0%; 95%
• Empirical Formula (Hill Notation): C23H20N2O4

DETAILS

Sigma Aldrich - 47293

Packaging
1 g in poly bottle