(5S)-4-oxo-5-[(2,2,2-trifluoroacetyl)amino]hexanoic acid

C8H10F3NO4 — CID 54582749

IUPAC(5S)-4-oxo-5-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
SMILESC[C@H](NC(=O)C(F)(F)F)C(=O)CCC(=O)O
InChIInChI=1S/C8H10F3NO4/c1-4(5(13)2-3-6(14)15)12-7(16)8(9,10)11/h4H,2-3H2,1H3,(H,12,16)(H,14,15)/t4-/m0/s1
InChIKeyHAQYCXKTMAFEDN-BYPYZUCNSA-N
MW241.16 g/mol
LogP0.49
Rot. Bonds5

About (5S)-4-oxo-5-[(2,2,2-trifluoroacetyl)amino]hexanoic acid

(5S)-4-oxo-5-[(2,2,2-trifluoroacetyl)amino]hexanoic acid (PubChem CID 54582749) has the molecular formula C8H10F3NO4 and a molecular weight of 241.16 g/mol. Its IUPAC name is (5S)-4-oxo-5-[(2,2,2-trifluoroacetyl)amino]hexanoic acid.

Molecular Properties

Compound Name(5S)-4-oxo-5-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
PubChem CID54582749
Molecular FormulaC8H10F3NO4
Molecular Weight241.16 g/mol
Exact Mass241.06
IUPAC Name(5S)-4-oxo-5-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
SMILESC[C@H](NC(=O)C(F)(F)F)C(=O)CCC(=O)O
InChIInChI=1S/C8H10F3NO4/c1-4(5(13)2-3-6(14)15)12-7(16)8(9,10)11/h4H,2-3H2,1H3,(H,12,16)(H,14,15)/t4-/m0/s1
InChIKeyHAQYCXKTMAFEDN-BYPYZUCNSA-N
XLogP0.49
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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 (5S)-4-oxo-5-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The IUPAC name of (5S)-4-oxo-5-[(2,2,2-trifluoroacetyl)amino]hexanoic acid (CID 54582749) is (5S)-4-oxo-5-[(2,2,2-trifluoroacetyl)amino]hexanoic acid.
What is the SMILES notation for (5S)-4-oxo-5-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The canonical SMILES for (5S)-4-oxo-5-[(2,2,2-trifluoroacetyl)amino]hexanoic acid is C[C@H](NC(=O)C(F)(F)F)C(=O)CCC(=O)O.
What is the InChIKey of (5S)-4-oxo-5-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The InChIKey is HAQYCXKTMAFEDN-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H10F3NO4/c1-4(5(13)2-3-6(14)15)12-7(16)8(9,10)11/h4H,2-3H2,1H3,(H,12,16)(H,14,15)/t4-/m0/s1.
What are the key properties of (5S)-4-oxo-5-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
(5S)-4-oxo-5-[(2,2,2-trifluoroacetyl)amino]hexanoic acid has a molecular weight of 241.16 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-oxo-5-[(2,2,2-trifluoroacetyl)amino]hexanoic acid is sourced from PubChem (CID 54582749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).