5-(tert-butylcarbamoylamino)-3-(trifluoromethyl)pentanoic acid

C11H19F3N2O3 — CID 112737713

IUPAC5-(tert-butylcarbamoylamino)-3-(trifluoromethyl)pentanoic acid
SMILESCC(C)(C)NC(=O)NCCC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C11H19F3N2O3/c1-10(2,3)16-9(19)15-5-4-7(6-8(17)18)11(12,13)14/h7H,4-6H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyQQKVCKJDOFIUON-UHFFFAOYSA-N
MW284.28 g/mol
LogP2.13
Rot. Bonds5

About 5-(tert-butylcarbamoylamino)-3-(trifluoromethyl)pentanoic acid

5-(tert-butylcarbamoylamino)-3-(trifluoromethyl)pentanoic acid (PubChem CID 112737713) has the molecular formula C11H19F3N2O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is 5-(tert-butylcarbamoylamino)-3-(trifluoromethyl)pentanoic acid.

Molecular Properties

Compound Name5-(tert-butylcarbamoylamino)-3-(trifluoromethyl)pentanoic acid
PubChem CID112737713
Molecular FormulaC11H19F3N2O3
Molecular Weight284.28 g/mol
Exact Mass284.13
IUPAC Name5-(tert-butylcarbamoylamino)-3-(trifluoromethyl)pentanoic acid
SMILESCC(C)(C)NC(=O)NCCC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C11H19F3N2O3/c1-10(2,3)16-9(19)15-5-4-7(6-8(17)18)11(12,13)14/h7H,4-6H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyQQKVCKJDOFIUON-UHFFFAOYSA-N
XLogP2.13
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(tert-butylcarbamoylamino)-3-(trifluoromethyl)pentanoic acid?
The IUPAC name of 5-(tert-butylcarbamoylamino)-3-(trifluoromethyl)pentanoic acid (CID 112737713) is 5-(tert-butylcarbamoylamino)-3-(trifluoromethyl)pentanoic acid.
What is the SMILES notation for 5-(tert-butylcarbamoylamino)-3-(trifluoromethyl)pentanoic acid?
The canonical SMILES for 5-(tert-butylcarbamoylamino)-3-(trifluoromethyl)pentanoic acid is CC(C)(C)NC(=O)NCCC(CC(=O)O)C(F)(F)F.
What is the InChIKey of 5-(tert-butylcarbamoylamino)-3-(trifluoromethyl)pentanoic acid?
The InChIKey is QQKVCKJDOFIUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O3/c1-10(2,3)16-9(19)15-5-4-7(6-8(17)18)11(12,13)14/h7H,4-6H2,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 5-(tert-butylcarbamoylamino)-3-(trifluoromethyl)pentanoic acid?
5-(tert-butylcarbamoylamino)-3-(trifluoromethyl)pentanoic acid has a molecular weight of 284.28 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(tert-butylcarbamoylamino)-3-(trifluoromethyl)pentanoic acid is sourced from PubChem (CID 112737713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).