(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(1H-1,2,4-triazol-1-yl)propanoic acid

• ChemBase ID: 144568
• Molecular Formular: C20H18N4O4
• Molecular Mass: 378.38132
• Monoisotopic Mass: 378.13280508
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)N[C@@H](Cn1cncn1)C(=O)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cn1cncn1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C20H18N4O4/c25-19(26)18(9-24-12-21-11-22-24)23-20(27)28-10-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,11-12,17-18H,9-10H2,(H,23,27)(H,25,26)/t18-/m0/s1
• InChIKey: XGPCEHLWWDGWIG-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(1H-1,2,4-triazol-1-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(1,2,4-triazol-1-yl)propanoic acid
• Synonyms: Fmoc-3-(1,2,4-triazol-1-yl)-L-alanine; Fmoc-3-(1,2,4-triazol-1-yl)-Ala-OH; Fmoc-3-(1,2,4-三唑-1-基)-L-丙氨酸; Fmoc-3-(1,2,4-三唑-1-基)-Ala-OH

Database IDs

• MDL Number: MFCD07784456
• PubChem SID: 24877875; 162238780
• PubChem CID: 16216947

CALCULATED PROPERTIES

• Acid pKa: 3.4152687
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.106824026
• LogD (pH = 7.4): -1.1807667
• Log P: 1.9945514
• Molar Refractivity: 111.995 cm^3
• Polarizability: 39.526512 Å^3
• Polar Surface Area: 106.34 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): C20H18N4O4

DETAILS

Sigma Aldrich - 53229

Packaging
500 mg in poly bottle