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

C11H19F3N2O3 — CID 112737714

IUPAC5-(butylcarbamoylamino)-3-(trifluoromethyl)pentanoic acid
SMILESCCCCNC(=O)NCCC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C11H19F3N2O3/c1-2-3-5-15-10(19)16-6-4-8(7-9(17)18)11(12,13)14/h8H,2-7H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyJBGOQZOUWYKZFA-UHFFFAOYSA-N
MW284.28 g/mol
LogP2.13
Rot. Bonds8

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

5-(butylcarbamoylamino)-3-(trifluoromethyl)pentanoic acid (PubChem CID 112737714) has the molecular formula C11H19F3N2O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is 5-(butylcarbamoylamino)-3-(trifluoromethyl)pentanoic acid.

Molecular Properties

Compound Name5-(butylcarbamoylamino)-3-(trifluoromethyl)pentanoic acid
PubChem CID112737714
Molecular FormulaC11H19F3N2O3
Molecular Weight284.28 g/mol
Exact Mass284.13
IUPAC Name5-(butylcarbamoylamino)-3-(trifluoromethyl)pentanoic acid
SMILESCCCCNC(=O)NCCC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C11H19F3N2O3/c1-2-3-5-15-10(19)16-6-4-8(7-9(17)18)11(12,13)14/h8H,2-7H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyJBGOQZOUWYKZFA-UHFFFAOYSA-N
XLogP2.13
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
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

Computed Properties (RDKit)

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

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Related Compounds

3,3,4,4,5,5,5-Heptafluoro-2-[(methylcarbamoylamino)methyl]pentanoic acid
CID 23326925
(2S,3S)-3-methyl-2-(3,3,3-trifluoropropylcarbamoylamino)pentanoic acid
CID 55175730
3,3-Dimethyl-5-oxo-5-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid
CID 62935111
3-Methyl-5-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-5-oxopentanoic acid
CID 62964660
3-Methyl-5-oxo-5-(2,2,2-trifluoroethylamino)pentanoic acid
CID 62965725
5-[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methyl-5-oxopentanoic acid
CID 62965868
3-Methyl-5-oxo-5-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]pentanoic acid
CID 62966042
3-Methyl-5-oxo-5-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid
CID 62966383
3-Methyl-5-oxo-5-(3,3,3-trifluoropropylamino)pentanoic acid
CID 63226078
(2S)-3-methyl-2-(3,3,3-trifluoropropylcarbamoylamino)pentanoic acid
CID 63227546
3-Methyl-2-(3,3,3-trifluoropropylcarbamoylamino)pentanoic acid
CID 63227855
3,3-Dimethyl-5-oxo-5-(3,3,3-trifluoropropylcarbamoylamino)pentanoic acid
CID 63227993

Frequently Asked Questions

What is the IUPAC name of 5-(butylcarbamoylamino)-3-(trifluoromethyl)pentanoic acid?
The IUPAC name of 5-(butylcarbamoylamino)-3-(trifluoromethyl)pentanoic acid (CID 112737714) is 5-(butylcarbamoylamino)-3-(trifluoromethyl)pentanoic acid.
What is the SMILES notation for 5-(butylcarbamoylamino)-3-(trifluoromethyl)pentanoic acid?
The canonical SMILES for 5-(butylcarbamoylamino)-3-(trifluoromethyl)pentanoic acid is CCCCNC(=O)NCCC(CC(=O)O)C(F)(F)F.
What is the InChIKey of 5-(butylcarbamoylamino)-3-(trifluoromethyl)pentanoic acid?
The InChIKey is JBGOQZOUWYKZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O3/c1-2-3-5-15-10(19)16-6-4-8(7-9(17)18)11(12,13)14/h8H,2-7H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 5-(butylcarbamoylamino)-3-(trifluoromethyl)pentanoic acid?
5-(butylcarbamoylamino)-3-(trifluoromethyl)pentanoic acid has a molecular weight of 284.28 g/mol, XLogP of 2.13, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butylcarbamoylamino)-3-(trifluoromethyl)pentanoic acid is sourced from PubChem (CID 112737714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).