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

C12H21F3N2O3 — CID 115521502

IUPAC4-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid
SMILESCC(C)CC(NC(=O)NCCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C12H21F3N2O3/c1-8(2)7-9(10(18)19)17-11(20)16-6-4-3-5-12(13,14)15/h8-9H,3-7H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyVZGKFKYQLPMXCK-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.52
Rot. Bonds8

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

4-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid (PubChem CID 115521502) has the molecular formula C12H21F3N2O3 and a molecular weight of 298.31 g/mol. Its IUPAC name is 4-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid
PubChem CID115521502
Molecular FormulaC12H21F3N2O3
Molecular Weight298.31 g/mol
Exact Mass298.15
IUPAC Name4-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid
SMILESCC(C)CC(NC(=O)NCCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C12H21F3N2O3/c1-8(2)7-9(10(18)19)17-11(20)16-6-4-3-5-12(13,14)15/h8-9H,3-7H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyVZGKFKYQLPMXCK-UHFFFAOYSA-N
XLogP2.52
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
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

4-methyl-2-(5-methylhexylcarbamoylamino)pentanoic acid
CID 115326694
(2R)-2-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid
CID 115521367
(2S)-4-methyl-2-(4-methylpentylcarbamoylamino)pentanoic acid
CID 63003592
4-methylsulfanyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid
CID 115521482
(2R)-3-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid
CID 115521453
(2S)-2-(3-aminopropylcarbamoylamino)-4-methylpentanoic acid
CID 62273310
(2R)-2-(4,4,4-trifluorobutylcarbamoylamino)propanoic acid
CID 115521291
(2S)-4-methyl-2-(4-propan-2-yloxybutylcarbamoylamino)pentanoic acid
CID 106004588
4-methyl-2-(3-methylbutylcarbamoylamino)pentanoic acid
CID 5203078
4-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid
CID 115521411
2-(3-ethylsulfonylpropylcarbamoylamino)-4-methylpentanoic acid
CID 65093772
4-methyl-2-(3-propan-2-yloxypropylcarbamoylamino)pentanoic acid
CID 5023520

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid?
The IUPAC name of 4-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid (CID 115521502) is 4-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 4-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid?
The canonical SMILES for 4-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid is CC(C)CC(NC(=O)NCCCCC(F)(F)F)C(=O)O.
What is the InChIKey of 4-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid?
The InChIKey is VZGKFKYQLPMXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O3/c1-8(2)7-9(10(18)19)17-11(20)16-6-4-3-5-12(13,14)15/h8-9H,3-7H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid?
4-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid has a molecular weight of 298.31 g/mol, XLogP of 2.52, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 115521502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).