2-(2-acetamidopropanoylamino)-3,3,3-trifluoro-2-methylpropanoic acid

C9H13F3N2O4 — CID 79795488

IUPAC2-(2-acetamidopropanoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(=O)NC(C)C(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H13F3N2O4/c1-4(13-5(2)15)6(16)14-8(3,7(17)18)9(10,11)12/h4H,1-3H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeyJNHUTNSGUZHNNI-UHFFFAOYSA-N
MW270.21 g/mol
LogP0.03
Rot. Bonds4

About 2-(2-acetamidopropanoylamino)-3,3,3-trifluoro-2-methylpropanoic acid

2-(2-acetamidopropanoylamino)-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79795488) has the molecular formula C9H13F3N2O4 and a molecular weight of 270.21 g/mol. Its IUPAC name is 2-(2-acetamidopropanoylamino)-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(2-acetamidopropanoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79795488
Molecular FormulaC9H13F3N2O4
Molecular Weight270.21 g/mol
Exact Mass270.08
IUPAC Name2-(2-acetamidopropanoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(=O)NC(C)C(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H13F3N2O4/c1-4(13-5(2)15)6(16)14-8(3,7(17)18)9(10,11)12/h4H,1-3H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeyJNHUTNSGUZHNNI-UHFFFAOYSA-N
XLogP0.03
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetamidopropanoylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-(2-acetamidopropanoylamino)-3,3,3-trifluoro-2-methylpropanoic acid (CID 79795488) is 2-(2-acetamidopropanoylamino)-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-(2-acetamidopropanoylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-(2-acetamidopropanoylamino)-3,3,3-trifluoro-2-methylpropanoic acid is CC(=O)NC(C)C(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-(2-acetamidopropanoylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is JNHUTNSGUZHNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O4/c1-4(13-5(2)15)6(16)14-8(3,7(17)18)9(10,11)12/h4H,1-3H3,(H,13,15)(H,14,16)(H,17,18).
What are the key properties of 2-(2-acetamidopropanoylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
2-(2-acetamidopropanoylamino)-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 270.21 g/mol, XLogP of 0.03, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetamidopropanoylamino)-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79795488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).