(2S)-3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid

C8H10F3NO4 — CID 138558146

IUPAC(2S)-3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESC=CCOC[C@H](NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H10F3NO4/c1-2-3-16-4-5(6(13)14)12-7(15)8(9,10)11/h2,5H,1,3-4H2,(H,12,15)(H,13,14)/t5-/m0/s1
InChIKeyGWFLLNQLKQFZOH-YFKPBYRVSA-N
MW241.16 g/mol
LogP0.32
Rot. Bonds6

About (2S)-3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid

(2S)-3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid (PubChem CID 138558146) has the molecular formula C8H10F3NO4 and a molecular weight of 241.16 g/mol. Its IUPAC name is (2S)-3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
PubChem CID138558146
Molecular FormulaC8H10F3NO4
Molecular Weight241.16 g/mol
Exact Mass241.06
IUPAC Name(2S)-3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESC=CCOC[C@H](NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H10F3NO4/c1-2-3-16-4-5(6(13)14)12-7(15)8(9,10)11/h2,5H,1,3-4H2,(H,12,15)(H,13,14)/t5-/m0/s1
InChIKeyGWFLLNQLKQFZOH-YFKPBYRVSA-N
XLogP0.32
TPSA75.63 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 ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The IUPAC name of (2S)-3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid (CID 138558146) is (2S)-3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid is C=CCOC[C@H](NC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The InChIKey is GWFLLNQLKQFZOH-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H10F3NO4/c1-2-3-16-4-5(6(13)14)12-7(15)8(9,10)11/h2,5H,1,3-4H2,(H,12,15)(H,13,14)/t5-/m0/s1.
What are the key properties of (2S)-3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
(2S)-3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid has a molecular weight of 241.16 g/mol, XLogP of 0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid is sourced from PubChem (CID 138558146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).