(3S)-3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-oxo-4-propoxybutanoic acid

C11H12F7NO5 — CID 71408425

IUPAC(3S)-3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-oxo-4-propoxybutanoic acid
SMILESCCCOC(=O)[C@H](CC(=O)O)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H12F7NO5/c1-2-3-24-7(22)5(4-6(20)21)19-8(23)9(12,13)10(14,15)11(16,17)18/h5H,2-4H2,1H3,(H,19,23)(H,20,21)/t5-/m0/s1
InChIKeyCNKDXTSGYRCWFY-YFKPBYRVSA-N
MW371.21 g/mol
LogP1.73
Rot. Bonds8

About (3S)-3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-oxo-4-propoxybutanoic acid

(3S)-3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-oxo-4-propoxybutanoic acid (PubChem CID 71408425) has the molecular formula C11H12F7NO5 and a molecular weight of 371.21 g/mol. Its IUPAC name is (3S)-3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-oxo-4-propoxybutanoic acid.

Molecular Properties

Compound Name(3S)-3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-oxo-4-propoxybutanoic acid
PubChem CID71408425
Molecular FormulaC11H12F7NO5
Molecular Weight371.21 g/mol
Exact Mass371.06
IUPAC Name(3S)-3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-oxo-4-propoxybutanoic acid
SMILESCCCOC(=O)[C@H](CC(=O)O)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H12F7NO5/c1-2-3-24-7(22)5(4-6(20)21)19-8(23)9(12,13)10(14,15)11(16,17)18/h5H,2-4H2,1H3,(H,19,23)(H,20,21)/t5-/m0/s1
InChIKeyCNKDXTSGYRCWFY-YFKPBYRVSA-N
XLogP1.73
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.21
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-oxo-4-propoxybutanoic acid?
The IUPAC name of (3S)-3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-oxo-4-propoxybutanoic acid (CID 71408425) is (3S)-3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-oxo-4-propoxybutanoic acid.
What is the SMILES notation for (3S)-3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-oxo-4-propoxybutanoic acid?
The canonical SMILES for (3S)-3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-oxo-4-propoxybutanoic acid is CCCOC(=O)[C@H](CC(=O)O)NC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (3S)-3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-oxo-4-propoxybutanoic acid?
The InChIKey is CNKDXTSGYRCWFY-YFKPBYRVSA-N. The full InChI is InChI=1S/C11H12F7NO5/c1-2-3-24-7(22)5(4-6(20)21)19-8(23)9(12,13)10(14,15)11(16,17)18/h5H,2-4H2,1H3,(H,19,23)(H,20,21)/t5-/m0/s1.
What are the key properties of (3S)-3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-oxo-4-propoxybutanoic acid?
(3S)-3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-oxo-4-propoxybutanoic acid has a molecular weight of 371.21 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-oxo-4-propoxybutanoic acid is sourced from PubChem (CID 71408425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).