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

• ChemBase ID: 136147
• Molecular Formular: C18H16FNO4
• Molecular Mass: 329.3223432
• Monoisotopic Mass: 329.10633622
• SMILES: [C@@H](CF)(C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: FC[C@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C18H16FNO4/c19-9-16(17(21)22)20-18(23)24-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-16H,9-10H2,(H,20,23)(H,21,22)/t16-/m1/s1
• InChIKey: KIPSDRHXCAHLLL-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-fluoro(2-^2H)propanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-fluoro(2-^2H)propanoic acid
• Synonyms: 3-Fluoro-L-alanine-2-d1, N-Fmoc; Fmoc-3-Fluoroalanine-2-d1

Database IDs

• CAS Number: 1217451-08-5
• PubChem SID: 162230418
• PubChem CID: 71309621

CALCULATED PROPERTIES

• Acid pKa: 3.8508565
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2364048
• LogD (pH = 7.4): -0.3487888
• Log P: 2.889499
• Molar Refractivity: 84.4287 cm^3
• Polarizability: 33.696484 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Nature polluting (N)
• German water hazard class: 3
• Risk Statements: 50
• Safety Statements: 61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400
• GHS Precautionary statements: P273

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 330.33 by atom % calculation
• Linear Formula: FCH2CD(NHFmoc)COOH

DETAILS

Sigma Aldrich - 615927

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.