(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(1H-pyrazol-1-yl)propanoic acid

• ChemBase ID: 144484
• Molecular Formular: C21H19N3O4
• Molecular Mass: 377.39326
• Monoisotopic Mass: 377.1375561
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)N[C@@H](Cn1cccn1)C(=O)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cn1cccn1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H19N3O4/c25-20(26)19(12-24-11-5-10-22-24)23-21(27)28-13-18-16-8-3-1-6-14(16)15-7-2-4-9-17(15)18/h1-11,18-19H,12-13H2,(H,23,27)(H,25,26)/t19-/m0/s1
• InChIKey: LFIMKADLAIDVGC-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(1H-pyrazol-1-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(pyrazol-1-yl)propanoic acid
• Synonyms: Fmoc-3-(1-pyrazolyl)-L-alanine; Fmoc-3-(1-pyrazolyl)-Ala-OH; Fmoc-3-(1-吡唑基)-L-丙氨酸

Database IDs

• MDL Number: MFCD03428499
• PubChem SID: 24874064; 162238699
• PubChem CID: 16213781

CALCULATED PROPERTIES

• Acid pKa: 3.5470593
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.95297897
• LogD (pH = 7.4): -0.44879842
• Log P: 2.7607515
• Molar Refractivity: 112.8209 cm^3
• Polarizability: 40.39834 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• 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): C21H19N3O4

DETAILS

Sigma Aldrich - 51916

Packaging
500 mg in glass bottle