(4R)-5-ethoxy-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-5-oxopentanoic acid

C11H12F7NO5 — CID 138395061

IUPAC(4R)-5-ethoxy-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-5-oxopentanoic acid
SMILESCCOC(=O)[C@@H](CCC(=O)O)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H12F7NO5/c1-2-24-7(22)5(3-4-6(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-/m1/s1
InChIKeyFYWCNWDCUWMVFO-RXMQYKEDSA-N
MW371.21 g/mol
LogP1.73
Rot. Bonds8

About (4R)-5-ethoxy-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-5-oxopentanoic acid

(4R)-5-ethoxy-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-5-oxopentanoic acid (PubChem CID 138395061) has the molecular formula C11H12F7NO5 and a molecular weight of 371.21 g/mol. Its IUPAC name is (4R)-5-ethoxy-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4R)-5-ethoxy-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-5-oxopentanoic acid
PubChem CID138395061
Molecular FormulaC11H12F7NO5
Molecular Weight371.21 g/mol
Exact Mass371.06
IUPAC Name(4R)-5-ethoxy-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-5-oxopentanoic acid
SMILESCCOC(=O)[C@@H](CCC(=O)O)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H12F7NO5/c1-2-24-7(22)5(3-4-6(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-/m1/s1
InChIKeyFYWCNWDCUWMVFO-RXMQYKEDSA-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 (4R)-5-ethoxy-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-5-oxopentanoic acid?
The IUPAC name of (4R)-5-ethoxy-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-5-oxopentanoic acid (CID 138395061) is (4R)-5-ethoxy-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-5-oxopentanoic acid.
What is the SMILES notation for (4R)-5-ethoxy-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-5-oxopentanoic acid?
The canonical SMILES for (4R)-5-ethoxy-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-5-oxopentanoic acid is CCOC(=O)[C@@H](CCC(=O)O)NC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (4R)-5-ethoxy-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-5-oxopentanoic acid?
The InChIKey is FYWCNWDCUWMVFO-RXMQYKEDSA-N. The full InChI is InChI=1S/C11H12F7NO5/c1-2-24-7(22)5(3-4-6(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-/m1/s1.
What are the key properties of (4R)-5-ethoxy-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-5-oxopentanoic acid?
(4R)-5-ethoxy-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-5-oxopentanoic 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 (4R)-5-ethoxy-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 138395061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).