2-(2,2-difluoropropanoylamino)-2-methylpentanoic acid

C9H15F2NO3 — CID 167170258

IUPAC2-(2,2-difluoropropanoylamino)-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)C(C)(F)F)C(=O)O
InChIInChI=1S/C9H15F2NO3/c1-4-5-8(2,7(14)15)12-6(13)9(3,10)11/h4-5H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyWPGFEOOTAZAAJJ-UHFFFAOYSA-N
MW223.22 g/mol
LogP1.40
Rot. Bonds5

About 2-(2,2-difluoropropanoylamino)-2-methylpentanoic acid

2-(2,2-difluoropropanoylamino)-2-methylpentanoic acid (PubChem CID 167170258) has the molecular formula C9H15F2NO3 and a molecular weight of 223.22 g/mol. Its IUPAC name is 2-(2,2-difluoropropanoylamino)-2-methylpentanoic acid.

Molecular Properties

Compound Name2-(2,2-difluoropropanoylamino)-2-methylpentanoic acid
PubChem CID167170258
Molecular FormulaC9H15F2NO3
Molecular Weight223.22 g/mol
Exact Mass223.10
IUPAC Name2-(2,2-difluoropropanoylamino)-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)C(C)(F)F)C(=O)O
InChIInChI=1S/C9H15F2NO3/c1-4-5-8(2,7(14)15)12-6(13)9(3,10)11/h4-5H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyWPGFEOOTAZAAJJ-UHFFFAOYSA-N
XLogP1.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-Trifluoroacetylaminocyclopentanecarboxylic acid
CID 303574
N-(2,2,3,3,4,4,4-Heptafluorobutanoyl)-2-methylalanine
CID 71405380
n-(Trifluoroacetyl)leucine
CID 287221
2-Cyclopropyl-2-acetamidopropanoic acid
CID 11137571
(2S)-4-methyl-2-(trifluoroacetamido)pentanoic acid
CID 14251809
N-trifluoroacetyl-isovaline
CID 129724088
2-Acetamido-5,5,5-trifluoro-4-methylpentanoic acid
CID 14132856
(2S)-4-methyl-2-(3,3,3-trifluoropropanamido)pentanoic acid
CID 30049302
2-Ethyl-2-((2,2,2-trifluoroacetyl)amino)butanoic acid
CID 79807087
2-Acetylamino-5-amino-2-difluoromethylpentanoic acid
CID 19966338
3-Fluoro-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 20067302
2-Acetamido-2,4,4-trifluoro-3-methylbutanoic acid
CID 20154604

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoropropanoylamino)-2-methylpentanoic acid?
The IUPAC name of 2-(2,2-difluoropropanoylamino)-2-methylpentanoic acid (CID 167170258) is 2-(2,2-difluoropropanoylamino)-2-methylpentanoic acid.
What is the SMILES notation for 2-(2,2-difluoropropanoylamino)-2-methylpentanoic acid?
The canonical SMILES for 2-(2,2-difluoropropanoylamino)-2-methylpentanoic acid is CCCC(C)(NC(=O)C(C)(F)F)C(=O)O.
What is the InChIKey of 2-(2,2-difluoropropanoylamino)-2-methylpentanoic acid?
The InChIKey is WPGFEOOTAZAAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO3/c1-4-5-8(2,7(14)15)12-6(13)9(3,10)11/h4-5H2,1-3H3,(H,12,13)(H,14,15).
What are the key properties of 2-(2,2-difluoropropanoylamino)-2-methylpentanoic acid?
2-(2,2-difluoropropanoylamino)-2-methylpentanoic acid has a molecular weight of 223.22 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoropropanoylamino)-2-methylpentanoic acid is sourced from PubChem (CID 167170258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).