2-[[1-(diethylamino)-1-oxopropan-2-yl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

C11H19F3N2O3 — CID 79789183

IUPAC2-[[1-(diethylamino)-1-oxopropan-2-yl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCN(CC)C(=O)C(C)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H19F3N2O3/c1-5-16(6-2)8(17)7(3)15-10(4,9(18)19)11(12,13)14/h7,15H,5-6H2,1-4H3,(H,18,19)
InChIKeyVQKAROXEHSQRFE-UHFFFAOYSA-N
MW284.28 g/mol
LogP1.24
Rot. Bonds6

About 2-[[1-(diethylamino)-1-oxopropan-2-yl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[[1-(diethylamino)-1-oxopropan-2-yl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79789183) has the molecular formula C11H19F3N2O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is 2-[[1-(diethylamino)-1-oxopropan-2-yl]amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[1-(diethylamino)-1-oxopropan-2-yl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79789183
Molecular FormulaC11H19F3N2O3
Molecular Weight284.28 g/mol
Exact Mass284.13
IUPAC Name2-[[1-(diethylamino)-1-oxopropan-2-yl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCN(CC)C(=O)C(C)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H19F3N2O3/c1-5-16(6-2)8(17)7(3)15-10(4,9(18)19)11(12,13)14/h7,15H,5-6H2,1-4H3,(H,18,19)
InChIKeyVQKAROXEHSQRFE-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

Analyze 2-[[1-(diethylamino)-1-oxopropan-2-yl]amino]-3,3,3-trifluoro-2-methylpropanoic acid with MolForge

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Related Compounds

Ala-Ala-Ala
CID 5478845
Alanyl-alanyl-alanyl-alanine
CID 5478846
H-Ala-Ala-Ala-Ala-Ala-OH
CID 5478841
2-[2-(2-Aminopropanoylamino)propanoylamino]propanoic acid
CID 263468
(2S)-2-[[2-(1,4,8,11-tetrazacyclotetradec-1-yl)acetyl]amino]propanoic acid
CID 44448460
H-Ala-Ala-D-Ala-OH
CID 111104
H-Ala-D-Ala-Ala-OH
CID 7017967
L-alanyl-L-alanine trifluoroacetate
CID 49796171
N-Acetyl-L-alanyl-L-alanyl-L-alanine
CID 5483957
L-Alanyl-L-alanyl-L-alanyl-L-alanine hydrate
CID 45045315
Acetylalanyl-alanyl-alanyl-alanine
CID 100084
(2R)-2-[[(2R)-2-[[(2R)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoic acid
CID 44384607

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(diethylamino)-1-oxopropan-2-yl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[[1-(diethylamino)-1-oxopropan-2-yl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79789183) is 2-[[1-(diethylamino)-1-oxopropan-2-yl]amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[[1-(diethylamino)-1-oxopropan-2-yl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[[1-(diethylamino)-1-oxopropan-2-yl]amino]-3,3,3-trifluoro-2-methylpropanoic acid is CCN(CC)C(=O)C(C)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[[1-(diethylamino)-1-oxopropan-2-yl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is VQKAROXEHSQRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O3/c1-5-16(6-2)8(17)7(3)15-10(4,9(18)19)11(12,13)14/h7,15H,5-6H2,1-4H3,(H,18,19).
What are the key properties of 2-[[1-(diethylamino)-1-oxopropan-2-yl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[[1-(diethylamino)-1-oxopropan-2-yl]amino]-3,3,3-trifluoro-2-methylpropanoic 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 2-[[1-(diethylamino)-1-oxopropan-2-yl]amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79789183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).