3-[tert-butyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid

C11H19F3N2O3 — CID 54926000

IUPAC3-[tert-butyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)CC(=O)NCC(F)(F)F
InChIInChI=1S/C11H19F3N2O3/c1-10(2,3)16(5-4-9(18)19)6-8(17)15-7-11(12,13)14/h4-7H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyAOFJBWDSZXIGCY-UHFFFAOYSA-N
MW284.28 g/mol
LogP1.24
Rot. Bonds6

About 3-[tert-butyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid

3-[tert-butyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid (PubChem CID 54926000) has the molecular formula C11H19F3N2O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is 3-[tert-butyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid
PubChem CID54926000
Molecular FormulaC11H19F3N2O3
Molecular Weight284.28 g/mol
Exact Mass284.13
IUPAC Name3-[tert-butyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)CC(=O)NCC(F)(F)F
InChIInChI=1S/C11H19F3N2O3/c1-10(2,3)16(5-4-9(18)19)6-8(17)15-7-11(12,13)14/h4-7H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyAOFJBWDSZXIGCY-UHFFFAOYSA-N
XLogP1.24
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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

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Related Compounds

2-amino-N,N-dipropylpropanamide;2,2,2-trifluoroacetic acid
CID 19827986
3-(2-Aminopropanoylamino)-4,4-difluorobutanoic acid
CID 20508354
N-tert-butyl-2-piperazin-1-ylacetamide;2,2,2-trifluoroacetic acid
CID 69793201
Tert-butyl-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]carbamic acid
CID 86722573
3-[[2-(Dimethylamino)acetyl]amino]propanamide;2,2,2-trifluoroacetic acid
CID 87130165
N-(3-aminopropyl)-2-(dimethylamino)acetamide;2,2,2-trifluoroacetic acid
CID 87130167
tert-butyl-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid
CID 87869707
tert-butyl-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid
CID 87869836
tert-butyl-[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid
CID 87869870
N,2-dimethyl-N-[2-(methylamino)ethyl]propanamide;2,2,2-trifluoroacetic acid
CID 88408812
[2-Methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid
CID 90216497
Tert-butyl-[1-(3,3,3-trifluoropropylcarbamoyl)cyclopropyl]carbamic acid
CID 90218423

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid (CID 54926000) is 3-[tert-butyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid is CC(C)(C)N(CCC(=O)O)CC(=O)NCC(F)(F)F.
What is the InChIKey of 3-[tert-butyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid?
The InChIKey is AOFJBWDSZXIGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O3/c1-10(2,3)16(5-4-9(18)19)6-8(17)15-7-11(12,13)14/h4-7H2,1-3H3,(H,15,17)(H,18,19).
What are the key properties of 3-[tert-butyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid?
3-[tert-butyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid has a molecular weight of 284.28 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoic acid is sourced from PubChem (CID 54926000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).