(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-fluoro(2-2H)propanoic acid

• ChemBase ID: 136148
• Molecular Formular: C8H14FNO4
• Molecular Mass: 207.1994632
• Monoisotopic Mass: 207.09068615
• SMILES: [C@@H](CF)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: FC[C@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C8H14FNO4/c1-8(2,3)14-7(13)10-5(4-9)6(11)12/h5H,4H2,1-3H3,(H,10,13)(H,11,12)/t5-/m1/s1
• InChIKey: PQTDAIHXUZZXQM-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-fluoro(2-^2H)propanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-fluoro(2-^2H)propanoic acid
• Synonyms: 3-Fluoro-D-alanine-2-d1, N-t-Boc derivative

Database IDs

• MDL Number: MFCD09842645
• PubChem SID: 162230419
• PubChem CID: 71309622

CALCULATED PROPERTIES

• Acid pKa: 3.9440572
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8056924
• LogD (pH = 7.4): -2.4327068
• Log P: 0.7575679
• Molar Refractivity: 45.2219 cm^3
• Polarizability: 17.84771 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+1

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 208.20 by atom % calculation
• Empirical Formula (Hill Notation): C8DH13FNO4

DETAILS

Sigma Aldrich - 615935

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.