2-methyl-5-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid

C12H21F3N2O3 — CID 104686863

IUPAC2-methyl-5-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid
SMILESCC(CCCNC(=O)NCCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C12H21F3N2O3/c1-9(10(18)19)5-4-8-17-11(20)16-7-3-2-6-12(13,14)15/h9H,2-8H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyFKWPIHBKEDPBPP-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.52
Rot. Bonds9

About 2-methyl-5-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid

2-methyl-5-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid (PubChem CID 104686863) has the molecular formula C12H21F3N2O3 and a molecular weight of 298.31 g/mol. Its IUPAC name is 2-methyl-5-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name2-methyl-5-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid
PubChem CID104686863
Molecular FormulaC12H21F3N2O3
Molecular Weight298.31 g/mol
Exact Mass298.15
IUPAC Name2-methyl-5-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid
SMILESCC(CCCNC(=O)NCCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C12H21F3N2O3/c1-9(10(18)19)5-4-8-17-11(20)16-7-3-2-6-12(13,14)15/h9H,2-8H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyFKWPIHBKEDPBPP-UHFFFAOYSA-N
XLogP2.52
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.52
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-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid?
The IUPAC name of 2-methyl-5-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid (CID 104686863) is 2-methyl-5-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 2-methyl-5-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid?
The canonical SMILES for 2-methyl-5-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid is CC(CCCNC(=O)NCCCCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-5-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid?
The InChIKey is FKWPIHBKEDPBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O3/c1-9(10(18)19)5-4-8-17-11(20)16-7-3-2-6-12(13,14)15/h9H,2-8H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-methyl-5-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid?
2-methyl-5-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid has a molecular weight of 298.31 g/mol, XLogP of 2.52, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 104686863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).