dibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate

C15H24F3NO5 — CID 545467

IUPACdibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate
SMILESCCC(C)OC(=O)CCC(NC(=O)C(F)(F)F)C(=O)OC(C)CC
InChIInChI=1S/C15H24F3NO5/c1-5-9(3)23-12(20)8-7-11(13(21)24-10(4)6-2)19-14(22)15(16,17)18/h9-11H,5-8H2,1-4H3,(H,19,22)
InChIKeyFXJCMDFPJGLPRJ-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.50
Rot. Bonds9

About dibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate

dibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate (PubChem CID 545467) has the molecular formula C15H24F3NO5 and a molecular weight of 355.35 g/mol. Its IUPAC name is dibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate.

Molecular Properties

Compound Namedibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate
PubChem CID545467
Molecular FormulaC15H24F3NO5
Molecular Weight355.35 g/mol
Exact Mass355.16
IUPAC Namedibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate
SMILESCCC(C)OC(=O)CCC(NC(=O)C(F)(F)F)C(=O)OC(C)CC
InChIInChI=1S/C15H24F3NO5/c1-5-9(3)23-12(20)8-7-11(13(21)24-10(4)6-2)19-14(22)15(16,17)18/h9-11H,5-8H2,1-4H3,(H,19,22)
InChIKeyFXJCMDFPJGLPRJ-UHFFFAOYSA-N
XLogP2.50
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

butan-2-yl (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 101287794
5-oxo-5-propan-2-yloxy-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 14440518
butan-2-yl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 597709
butan-2-yl 3-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 544422
dibutan-2-yl (2S)-2-aminopentanedioate
CID 22826603
butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate
CID 546510
butan-2-yl (2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate
CID 90473703
methyl (2S)-5-[[(2R)-1-methoxy-3-[[(2R)-3-methoxy-2-[[(4S)-5-methoxy-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 118855769
dipropan-2-yl (2S)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate
CID 14251837
1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate
CID 92854984
butan-2-yl 4-methylhexanoate
CID 137387388
methyl (4S)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 102062040

Frequently Asked Questions

What is the IUPAC name of dibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate?
The IUPAC name of dibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate (CID 545467) is dibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate.
What is the SMILES notation for dibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate?
The canonical SMILES for dibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate is CCC(C)OC(=O)CCC(NC(=O)C(F)(F)F)C(=O)OC(C)CC.
What is the InChIKey of dibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate?
The InChIKey is FXJCMDFPJGLPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3NO5/c1-5-9(3)23-12(20)8-7-11(13(21)24-10(4)6-2)19-14(22)15(16,17)18/h9-11H,5-8H2,1-4H3,(H,19,22).
What are the key properties of dibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate?
dibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate has a molecular weight of 355.35 g/mol, XLogP of 2.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate is sourced from PubChem (CID 545467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).