(4S)-5-fluoro-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid

C7H9F4NO3 — CID 54124929

IUPAC(4S)-5-fluoro-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
SMILESO=C(O)CC[C@@H](CF)NC(=O)C(F)(F)F
InChIInChI=1S/C7H9F4NO3/c8-3-4(1-2-5(13)14)12-6(15)7(9,10)11/h4H,1-3H2,(H,12,15)(H,13,14)/t4-/m0/s1
InChIKeyNQGVCTBYCWCXSV-BYPYZUCNSA-N
MW231.14 g/mol
LogP0.87
Rot. Bonds5

About (4S)-5-fluoro-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid

(4S)-5-fluoro-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid (PubChem CID 54124929) has the molecular formula C7H9F4NO3 and a molecular weight of 231.14 g/mol. Its IUPAC name is (4S)-5-fluoro-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid.

Molecular Properties

Compound Name(4S)-5-fluoro-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
PubChem CID54124929
Molecular FormulaC7H9F4NO3
Molecular Weight231.14 g/mol
Exact Mass231.05
IUPAC Name(4S)-5-fluoro-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
SMILESO=C(O)CC[C@@H](CF)NC(=O)C(F)(F)F
InChIInChI=1S/C7H9F4NO3/c8-3-4(1-2-5(13)14)12-6(15)7(9,10)11/h4H,1-3H2,(H,12,15)(H,13,14)/t4-/m0/s1
InChIKeyNQGVCTBYCWCXSV-BYPYZUCNSA-N
XLogP0.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.14
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-fluoro-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
The IUPAC name of (4S)-5-fluoro-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid (CID 54124929) is (4S)-5-fluoro-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid.
What is the SMILES notation for (4S)-5-fluoro-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
The canonical SMILES for (4S)-5-fluoro-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid is O=C(O)CC[C@@H](CF)NC(=O)C(F)(F)F.
What is the InChIKey of (4S)-5-fluoro-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
The InChIKey is NQGVCTBYCWCXSV-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H9F4NO3/c8-3-4(1-2-5(13)14)12-6(15)7(9,10)11/h4H,1-3H2,(H,12,15)(H,13,14)/t4-/m0/s1.
What are the key properties of (4S)-5-fluoro-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
(4S)-5-fluoro-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid has a molecular weight of 231.14 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-fluoro-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid is sourced from PubChem (CID 54124929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).