(4S)-5-ethoxy-3-methyl-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid

C10H14F3NO5 — CID 91573451

IUPAC(4S)-5-ethoxy-3-methyl-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
SMILESCCOC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)CC(=O)O
InChIInChI=1S/C10H14F3NO5/c1-3-19-8(17)7(5(2)4-6(15)16)14-9(18)10(11,12)13/h5,7H,3-4H2,1-2H3,(H,14,18)(H,15,16)/t5?,7-/m0/s1
InChIKeyAWAVAMWSUJIJTG-MSZQBOFLSA-N
MW285.22 g/mol
LogP0.71
Rot. Bonds6

About (4S)-5-ethoxy-3-methyl-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid

(4S)-5-ethoxy-3-methyl-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid (PubChem CID 91573451) has the molecular formula C10H14F3NO5 and a molecular weight of 285.22 g/mol. Its IUPAC name is (4S)-5-ethoxy-3-methyl-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid.

Molecular Properties

Compound Name(4S)-5-ethoxy-3-methyl-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
PubChem CID91573451
Molecular FormulaC10H14F3NO5
Molecular Weight285.22 g/mol
Exact Mass285.08
IUPAC Name(4S)-5-ethoxy-3-methyl-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
SMILESCCOC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)CC(=O)O
InChIInChI=1S/C10H14F3NO5/c1-3-19-8(17)7(5(2)4-6(15)16)14-9(18)10(11,12)13/h5,7H,3-4H2,1-2H3,(H,14,18)(H,15,16)/t5?,7-/m0/s1
InChIKeyAWAVAMWSUJIJTG-MSZQBOFLSA-N
XLogP0.71
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-ethoxy-3-methyl-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
The IUPAC name of (4S)-5-ethoxy-3-methyl-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid (CID 91573451) is (4S)-5-ethoxy-3-methyl-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid.
What is the SMILES notation for (4S)-5-ethoxy-3-methyl-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
The canonical SMILES for (4S)-5-ethoxy-3-methyl-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid is CCOC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)CC(=O)O.
What is the InChIKey of (4S)-5-ethoxy-3-methyl-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
The InChIKey is AWAVAMWSUJIJTG-MSZQBOFLSA-N. The full InChI is InChI=1S/C10H14F3NO5/c1-3-19-8(17)7(5(2)4-6(15)16)14-9(18)10(11,12)13/h5,7H,3-4H2,1-2H3,(H,14,18)(H,15,16)/t5?,7-/m0/s1.
What are the key properties of (4S)-5-ethoxy-3-methyl-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
(4S)-5-ethoxy-3-methyl-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid has a molecular weight of 285.22 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-ethoxy-3-methyl-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid is sourced from PubChem (CID 91573451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).