2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

C13H19F3N2O3 — CID 79790532

IUPAC2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESC#CC(CC)(CC)NC(=O)CNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C13H19F3N2O3/c1-5-12(6-2,7-3)18-9(19)8-17-11(4,10(20)21)13(14,15)16/h1,17H,6-8H2,2-4H3,(H,18,19)(H,20,21)
InChIKeyHXLQXOFCJLVOFJ-UHFFFAOYSA-N
MW308.30 g/mol
LogP1.29
Rot. Bonds7

About 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79790532) has the molecular formula C13H19F3N2O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79790532
Molecular FormulaC13H19F3N2O3
Molecular Weight308.30 g/mol
Exact Mass308.13
IUPAC Name2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESC#CC(CC)(CC)NC(=O)CNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C13H19F3N2O3/c1-5-12(6-2,7-3)18-9(19)8-17-11(4,10(20)21)13(14,15)16/h1,17H,6-8H2,2-4H3,(H,18,19)(H,20,21)
InChIKeyHXLQXOFCJLVOFJ-UHFFFAOYSA-N
XLogP1.29
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79790532) is 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid is C#CC(CC)(CC)NC(=O)CNC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is HXLQXOFCJLVOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O3/c1-5-12(6-2,7-3)18-9(19)8-17-11(4,10(20)21)13(14,15)16/h1,17H,6-8H2,2-4H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 308.30 g/mol, XLogP of 1.29, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79790532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).