5-(2,2-difluoroethylcarbamoylamino)-2-methylpentanoic acid

C9H16F2N2O3 — CID 104686861

IUPAC5-(2,2-difluoroethylcarbamoylamino)-2-methylpentanoic acid
SMILESCC(CCCNC(=O)NCC(F)F)C(=O)O
InChIInChI=1S/C9H16F2N2O3/c1-6(8(14)15)3-2-4-12-9(16)13-5-7(10)11/h6-7H,2-5H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyGEZSDJGLBDDIHC-UHFFFAOYSA-N
MW238.23 g/mol
LogP1.05
Rot. Bonds7

About 5-(2,2-difluoroethylcarbamoylamino)-2-methylpentanoic acid

5-(2,2-difluoroethylcarbamoylamino)-2-methylpentanoic acid (PubChem CID 104686861) has the molecular formula C9H16F2N2O3 and a molecular weight of 238.23 g/mol. Its IUPAC name is 5-(2,2-difluoroethylcarbamoylamino)-2-methylpentanoic acid.

Molecular Properties

Compound Name5-(2,2-difluoroethylcarbamoylamino)-2-methylpentanoic acid
PubChem CID104686861
Molecular FormulaC9H16F2N2O3
Molecular Weight238.23 g/mol
Exact Mass238.11
IUPAC Name5-(2,2-difluoroethylcarbamoylamino)-2-methylpentanoic acid
SMILESCC(CCCNC(=O)NCC(F)F)C(=O)O
InChIInChI=1S/C9H16F2N2O3/c1-6(8(14)15)3-2-4-12-9(16)13-5-7(10)11/h6-7H,2-5H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyGEZSDJGLBDDIHC-UHFFFAOYSA-N
XLogP1.05
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.23
LogP ≤ 51.05
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 5-(2,2-difluoroethylcarbamoylamino)-2-methylpentanoic acid?
The IUPAC name of 5-(2,2-difluoroethylcarbamoylamino)-2-methylpentanoic acid (CID 104686861) is 5-(2,2-difluoroethylcarbamoylamino)-2-methylpentanoic acid.
What is the SMILES notation for 5-(2,2-difluoroethylcarbamoylamino)-2-methylpentanoic acid?
The canonical SMILES for 5-(2,2-difluoroethylcarbamoylamino)-2-methylpentanoic acid is CC(CCCNC(=O)NCC(F)F)C(=O)O.
What is the InChIKey of 5-(2,2-difluoroethylcarbamoylamino)-2-methylpentanoic acid?
The InChIKey is GEZSDJGLBDDIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N2O3/c1-6(8(14)15)3-2-4-12-9(16)13-5-7(10)11/h6-7H,2-5H2,1H3,(H,14,15)(H2,12,13,16).
What are the key properties of 5-(2,2-difluoroethylcarbamoylamino)-2-methylpentanoic acid?
5-(2,2-difluoroethylcarbamoylamino)-2-methylpentanoic acid has a molecular weight of 238.23 g/mol, XLogP of 1.05, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoroethylcarbamoylamino)-2-methylpentanoic acid is sourced from PubChem (CID 104686861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).