4-oxo-5-(3,3,3-trifluoropropanoylamino)pentanoic acid

C8H10F3NO4 — CID 54583740

IUPAC4-oxo-5-(3,3,3-trifluoropropanoylamino)pentanoic acid
SMILESO=C(O)CCC(=O)CNC(=O)CC(F)(F)F
InChIInChI=1S/C8H10F3NO4/c9-8(10,11)3-6(14)12-4-5(13)1-2-7(15)16/h1-4H2,(H,12,14)(H,15,16)
InChIKeySHOJEWDVCQWKCS-UHFFFAOYSA-N
MW241.16 g/mol
LogP0.49
Rot. Bonds6

About 4-oxo-5-(3,3,3-trifluoropropanoylamino)pentanoic acid

4-oxo-5-(3,3,3-trifluoropropanoylamino)pentanoic acid (PubChem CID 54583740) has the molecular formula C8H10F3NO4 and a molecular weight of 241.16 g/mol. Its IUPAC name is 4-oxo-5-(3,3,3-trifluoropropanoylamino)pentanoic acid.

Molecular Properties

Compound Name4-oxo-5-(3,3,3-trifluoropropanoylamino)pentanoic acid
PubChem CID54583740
Molecular FormulaC8H10F3NO4
Molecular Weight241.16 g/mol
Exact Mass241.06
IUPAC Name4-oxo-5-(3,3,3-trifluoropropanoylamino)pentanoic acid
SMILESO=C(O)CCC(=O)CNC(=O)CC(F)(F)F
InChIInChI=1S/C8H10F3NO4/c9-8(10,11)3-6(14)12-4-5(13)1-2-7(15)16/h1-4H2,(H,12,14)(H,15,16)
InChIKeySHOJEWDVCQWKCS-UHFFFAOYSA-N
XLogP0.49
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.16
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-5-(3,3,3-trifluoropropanoylamino)pentanoic acid?
The IUPAC name of 4-oxo-5-(3,3,3-trifluoropropanoylamino)pentanoic acid (CID 54583740) is 4-oxo-5-(3,3,3-trifluoropropanoylamino)pentanoic acid.
What is the SMILES notation for 4-oxo-5-(3,3,3-trifluoropropanoylamino)pentanoic acid?
The canonical SMILES for 4-oxo-5-(3,3,3-trifluoropropanoylamino)pentanoic acid is O=C(O)CCC(=O)CNC(=O)CC(F)(F)F.
What is the InChIKey of 4-oxo-5-(3,3,3-trifluoropropanoylamino)pentanoic acid?
The InChIKey is SHOJEWDVCQWKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO4/c9-8(10,11)3-6(14)12-4-5(13)1-2-7(15)16/h1-4H2,(H,12,14)(H,15,16).
What are the key properties of 4-oxo-5-(3,3,3-trifluoropropanoylamino)pentanoic acid?
4-oxo-5-(3,3,3-trifluoropropanoylamino)pentanoic acid has a molecular weight of 241.16 g/mol, XLogP of 0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-5-(3,3,3-trifluoropropanoylamino)pentanoic acid is sourced from PubChem (CID 54583740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).