3,3,3-trifluoro-2-(1-methoxypentan-2-ylcarbamoylamino)-2-methylpropanoic acid

C11H19F3N2O4 — CID 79801931

IUPAC3,3,3-trifluoro-2-(1-methoxypentan-2-ylcarbamoylamino)-2-methylpropanoic acid
SMILESCCCC(COC)NC(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H19F3N2O4/c1-4-5-7(6-20-3)15-9(19)16-10(2,8(17)18)11(12,13)14/h7H,4-6H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyWKBSQVKHLKILGZ-UHFFFAOYSA-N
MW300.28 g/mol
LogP1.51
Rot. Bonds7

About 3,3,3-trifluoro-2-(1-methoxypentan-2-ylcarbamoylamino)-2-methylpropanoic acid

3,3,3-trifluoro-2-(1-methoxypentan-2-ylcarbamoylamino)-2-methylpropanoic acid (PubChem CID 79801931) has the molecular formula C11H19F3N2O4 and a molecular weight of 300.28 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(1-methoxypentan-2-ylcarbamoylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(1-methoxypentan-2-ylcarbamoylamino)-2-methylpropanoic acid
PubChem CID79801931
Molecular FormulaC11H19F3N2O4
Molecular Weight300.28 g/mol
Exact Mass300.13
IUPAC Name3,3,3-trifluoro-2-(1-methoxypentan-2-ylcarbamoylamino)-2-methylpropanoic acid
SMILESCCCC(COC)NC(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H19F3N2O4/c1-4-5-7(6-20-3)15-9(19)16-10(2,8(17)18)11(12,13)14/h7H,4-6H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyWKBSQVKHLKILGZ-UHFFFAOYSA-N
XLogP1.51
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-4,4-Difluoro-2-[(perhydro-1,4-oxazepine-4-carbonyl)-amino]-pentanoic acid
CID 57535332
(S)-4,4-Difluoro-2-[(morpholine-4-carbonyl)-amino]-pentanoic acid
CID 57535378
4,4-Difluoro-2-(morpholine-4-carbonylamino)pentanoic acid
CID 68821926
4,4-Difluoro-2-(1,4-oxazepane-4-carbonylamino)pentanoic acid
CID 76558764
2-(2,2,2-Trifluoroethylcarbamoylamino)pentanoic acid
CID 16792915
Methyl 2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]propanoate;2,2,2-trifluoroacetic acid
CID 44613837
2-[3-(2,2,2-Trifluoroethoxy)propylcarbamoylamino]propanoic acid
CID 54962279
2-[Methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid
CID 55260124
2-Methyl-2-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid
CID 55260316
3-Methyl-2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]butanoic acid
CID 61490918
2-Methyl-2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]butanoic acid
CID 61491448
2-Methyl-2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]propanoic acid
CID 61491449

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(1-methoxypentan-2-ylcarbamoylamino)-2-methylpropanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-(1-methoxypentan-2-ylcarbamoylamino)-2-methylpropanoic acid (CID 79801931) is 3,3,3-trifluoro-2-(1-methoxypentan-2-ylcarbamoylamino)-2-methylpropanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(1-methoxypentan-2-ylcarbamoylamino)-2-methylpropanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(1-methoxypentan-2-ylcarbamoylamino)-2-methylpropanoic acid is CCCC(COC)NC(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(1-methoxypentan-2-ylcarbamoylamino)-2-methylpropanoic acid?
The InChIKey is WKBSQVKHLKILGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O4/c1-4-5-7(6-20-3)15-9(19)16-10(2,8(17)18)11(12,13)14/h7H,4-6H2,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3,3,3-trifluoro-2-(1-methoxypentan-2-ylcarbamoylamino)-2-methylpropanoic acid?
3,3,3-trifluoro-2-(1-methoxypentan-2-ylcarbamoylamino)-2-methylpropanoic acid has a molecular weight of 300.28 g/mol, XLogP of 1.51, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(1-methoxypentan-2-ylcarbamoylamino)-2-methylpropanoic acid is sourced from PubChem (CID 79801931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).