2-methyl-5-(4,4,4-trifluorobutylcarbamoylamino)pentanoic acid

C11H19F3N2O3 — CID 104686862

IUPAC2-methyl-5-(4,4,4-trifluorobutylcarbamoylamino)pentanoic acid
SMILESCC(CCCNC(=O)NCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H19F3N2O3/c1-8(9(17)18)4-2-6-15-10(19)16-7-3-5-11(12,13)14/h8H,2-7H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyTXHWDQALQTWEJL-UHFFFAOYSA-N
MW284.28 g/mol
LogP2.13
Rot. Bonds8

About 2-methyl-5-(4,4,4-trifluorobutylcarbamoylamino)pentanoic acid

2-methyl-5-(4,4,4-trifluorobutylcarbamoylamino)pentanoic acid (PubChem CID 104686862) has the molecular formula C11H19F3N2O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is 2-methyl-5-(4,4,4-trifluorobutylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name2-methyl-5-(4,4,4-trifluorobutylcarbamoylamino)pentanoic acid
PubChem CID104686862
Molecular FormulaC11H19F3N2O3
Molecular Weight284.28 g/mol
Exact Mass284.13
IUPAC Name2-methyl-5-(4,4,4-trifluorobutylcarbamoylamino)pentanoic acid
SMILESCC(CCCNC(=O)NCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H19F3N2O3/c1-8(9(17)18)4-2-6-15-10(19)16-7-3-5-11(12,13)14/h8H,2-7H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyTXHWDQALQTWEJL-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
3,3,4,4,5,5,6,6,6-Nonafluoro-2-[(methylcarbamoylamino)methyl]hexanoic acid
CID 23326942
(2S)-2-methyl-5-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 58651734
2-Methyl-5-(trifluoroacetamido)pentanoic acid
CID 21035888
1-(2,2,2-Trifluoroethylcarbamoyl)piperidine-3-carboxylic acid
CID 43135810
(2S)-4-methyl-2-(3,3,3-trifluoropropylcarbamoylamino)pentanoic acid
CID 55175339
4-Methyl-4-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid
CID 62048878
3-Methyl-5-oxo-5-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid
CID 62966383
1-(3,3,3-Trifluoropropylcarbamoyl)piperidine-3-carboxylic acid
CID 63227686
3-Methyl-1-(3,3,3-trifluoropropylcarbamoyl)piperidine-3-carboxylic acid
CID 63227690
4-Methyl-2-(3,3,3-trifluoropropylcarbamoylamino)pentanoic acid
CID 63227772
4-Methyl-4-(3,3,3-trifluoropropylcarbamoylamino)pentanoic acid
CID 63227816

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(4,4,4-trifluorobutylcarbamoylamino)pentanoic acid?
The IUPAC name of 2-methyl-5-(4,4,4-trifluorobutylcarbamoylamino)pentanoic acid (CID 104686862) is 2-methyl-5-(4,4,4-trifluorobutylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 2-methyl-5-(4,4,4-trifluorobutylcarbamoylamino)pentanoic acid?
The canonical SMILES for 2-methyl-5-(4,4,4-trifluorobutylcarbamoylamino)pentanoic acid is CC(CCCNC(=O)NCCCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-5-(4,4,4-trifluorobutylcarbamoylamino)pentanoic acid?
The InChIKey is TXHWDQALQTWEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O3/c1-8(9(17)18)4-2-6-15-10(19)16-7-3-5-11(12,13)14/h8H,2-7H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-methyl-5-(4,4,4-trifluorobutylcarbamoylamino)pentanoic acid?
2-methyl-5-(4,4,4-trifluorobutylcarbamoylamino)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 2-methyl-5-(4,4,4-trifluorobutylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 104686862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).