2-[[1-(butylamino)-1-oxopropan-2-yl]-(2,2,2-trifluoroethyl)amino]acetic acid

C11H19F3N2O3 — CID 79257707

IUPAC2-[[1-(butylamino)-1-oxopropan-2-yl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCCCNC(=O)C(C)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H19F3N2O3/c1-3-4-5-15-10(19)8(2)16(6-9(17)18)7-11(12,13)14/h8H,3-7H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyHPTIXHUMDMGXQK-UHFFFAOYSA-N
MW284.28 g/mol
LogP1.24
Rot. Bonds8

About 2-[[1-(butylamino)-1-oxopropan-2-yl]-(2,2,2-trifluoroethyl)amino]acetic acid

2-[[1-(butylamino)-1-oxopropan-2-yl]-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79257707) has the molecular formula C11H19F3N2O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is 2-[[1-(butylamino)-1-oxopropan-2-yl]-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[1-(butylamino)-1-oxopropan-2-yl]-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79257707
Molecular FormulaC11H19F3N2O3
Molecular Weight284.28 g/mol
Exact Mass284.13
IUPAC Name2-[[1-(butylamino)-1-oxopropan-2-yl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCCCNC(=O)C(C)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H19F3N2O3/c1-3-4-5-15-10(19)8(2)16(6-9(17)18)7-11(12,13)14/h8H,3-7H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyHPTIXHUMDMGXQK-UHFFFAOYSA-N
XLogP1.24
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(butylamino)-1-oxopropan-2-yl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[1-(butylamino)-1-oxopropan-2-yl]-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79257707) is 2-[[1-(butylamino)-1-oxopropan-2-yl]-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[1-(butylamino)-1-oxopropan-2-yl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[1-(butylamino)-1-oxopropan-2-yl]-(2,2,2-trifluoroethyl)amino]acetic acid is CCCCNC(=O)C(C)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[[1-(butylamino)-1-oxopropan-2-yl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is HPTIXHUMDMGXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O3/c1-3-4-5-15-10(19)8(2)16(6-9(17)18)7-11(12,13)14/h8H,3-7H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 2-[[1-(butylamino)-1-oxopropan-2-yl]-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[1-(butylamino)-1-oxopropan-2-yl]-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 284.28 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-[[1-(butylamino)-1-oxopropan-2-yl]-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79257707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).