2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid

C13H19F3N2O3 — CID 79262960

IUPAC2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESC#CC(CC)(CC)NC(=O)CN(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C13H19F3N2O3/c1-4-12(5-2,6-3)17-10(19)7-18(8-11(20)21)9-13(14,15)16/h1H,5-9H2,2-3H3,(H,17,19)(H,20,21)
InChIKeyHGFFYTJBASHJEN-UHFFFAOYSA-N
MW308.30 g/mol
LogP1.24
Rot. Bonds8

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

2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79262960) 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]-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79262960
Molecular FormulaC13H19F3N2O3
Molecular Weight308.30 g/mol
Exact Mass308.13
IUPAC Name2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESC#CC(CC)(CC)NC(=O)CN(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C13H19F3N2O3/c1-4-12(5-2,6-3)17-10(19)7-18(8-11(20)21)9-13(14,15)16/h1H,5-9H2,2-3H3,(H,17,19)(H,20,21)
InChIKeyHGFFYTJBASHJEN-UHFFFAOYSA-N
XLogP1.24
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 51.24
H-Bond Donors ≤ 52
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]-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79262960) is 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid is C#CC(CC)(CC)NC(=O)CN(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is HGFFYTJBASHJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O3/c1-4-12(5-2,6-3)17-10(19)7-18(8-11(20)21)9-13(14,15)16/h1H,5-9H2,2-3H3,(H,17,19)(H,20,21).
What are the key properties of 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 308.30 g/mol, XLogP of 1.24, 8 rotatable bonds, 2 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]-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79262960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).