(3S)-4-ethoxy-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid

C8H10F3NO5 — CID 14353140

IUPAC(3S)-4-ethoxy-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCCOC(=O)[C@H](CC(=O)O)NC(=O)C(F)(F)F
InChIInChI=1S/C8H10F3NO5/c1-2-17-6(15)4(3-5(13)14)12-7(16)8(9,10)11/h4H,2-3H2,1H3,(H,12,16)(H,13,14)/t4-/m0/s1
InChIKeyJHTXBKMSNPTYOR-BYPYZUCNSA-N
MW257.16 g/mol
LogP0.07
Rot. Bonds5

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

(3S)-4-ethoxy-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid (PubChem CID 14353140) has the molecular formula C8H10F3NO5 and a molecular weight of 257.16 g/mol. Its IUPAC name is (3S)-4-ethoxy-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-ethoxy-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
PubChem CID14353140
Molecular FormulaC8H10F3NO5
Molecular Weight257.16 g/mol
Exact Mass257.05
IUPAC Name(3S)-4-ethoxy-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCCOC(=O)[C@H](CC(=O)O)NC(=O)C(F)(F)F
InChIInChI=1S/C8H10F3NO5/c1-2-17-6(15)4(3-5(13)14)12-7(16)8(9,10)11/h4H,2-3H2,1H3,(H,12,16)(H,13,14)/t4-/m0/s1
InChIKeyJHTXBKMSNPTYOR-BYPYZUCNSA-N
XLogP0.07
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.16
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-ethoxy-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The IUPAC name of (3S)-4-ethoxy-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid (CID 14353140) is (3S)-4-ethoxy-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid.
What is the SMILES notation for (3S)-4-ethoxy-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The canonical SMILES for (3S)-4-ethoxy-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid is CCOC(=O)[C@H](CC(=O)O)NC(=O)C(F)(F)F.
What is the InChIKey of (3S)-4-ethoxy-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The InChIKey is JHTXBKMSNPTYOR-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H10F3NO5/c1-2-17-6(15)4(3-5(13)14)12-7(16)8(9,10)11/h4H,2-3H2,1H3,(H,12,16)(H,13,14)/t4-/m0/s1.
What are the key properties of (3S)-4-ethoxy-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
(3S)-4-ethoxy-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid has a molecular weight of 257.16 g/mol, XLogP of 0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-ethoxy-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid is sourced from PubChem (CID 14353140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).