2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid

C16H23F3N2O4 — CID 130227293

IUPAC2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(CCCCCN1C(=O)C=CC1=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C16H23F3N2O4/c1-10(2)14(15(24)25)20-11(16(17,18)19)6-4-3-5-9-21-12(22)7-8-13(21)23/h7-8,10-11,14,20H,3-6,9H2,1-2H3,(H,24,25)
InChIKeyIXSCJZVRYZGHND-UHFFFAOYSA-N
MW364.36 g/mol
LogP2.10
Rot. Bonds10

About 2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid

2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid (PubChem CID 130227293) has the molecular formula C16H23F3N2O4 and a molecular weight of 364.36 g/mol. Its IUPAC name is 2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid
PubChem CID130227293
Molecular FormulaC16H23F3N2O4
Molecular Weight364.36 g/mol
Exact Mass364.16
IUPAC Name2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(CCCCCN1C(=O)C=CC1=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C16H23F3N2O4/c1-10(2)14(15(24)25)20-11(16(17,18)19)6-4-3-5-9-21-12(22)7-8-13(21)23/h7-8,10-11,14,20H,3-6,9H2,1-2H3,(H,24,25)
InChIKeyIXSCJZVRYZGHND-UHFFFAOYSA-N
XLogP2.10
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

Maleimidocaproyl valine
CID 66850554
Tert-butyl 2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoate
CID 118665918
tert-butyl (2S)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoate
CID 118665919
(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoate
CID 118665927
(2S)-4-(2,5-dioxopyrrolidin-1-yl)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid
CID 118665943
(2S)-2-(2,5-dioxopyrrolidin-1-yl)-2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid
CID 118665944
(2S)-2-[[(2R)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid
CID 118669811
(2S)-2-[[(2S)-7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid
CID 118669812
(2S)-6-amino-2-[tert-butyl-[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid
CID 124091365
(2S)-3-methyl-2-[[(2R)-1,1,1-trifluoro-7-(5-oxo-2H-pyrrol-1-yl)heptan-2-yl]amino]butanoic acid
CID 130252121
(2S)-3-methyl-2-[[(2S)-1,1,1-trifluoro-7-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)heptan-2-yl]amino]butanoic acid
CID 130252122
(2,5-Dioxopyrrolidin-1-yl) 2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoate
CID 130252177

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid (CID 130227293) is 2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid is CC(C)C(NC(CCCCCN1C(=O)C=CC1=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid?
The InChIKey is IXSCJZVRYZGHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2O4/c1-10(2)14(15(24)25)20-11(16(17,18)19)6-4-3-5-9-21-12(22)7-8-13(21)23/h7-8,10-11,14,20H,3-6,9H2,1-2H3,(H,24,25).
What are the key properties of 2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid?
2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid has a molecular weight of 364.36 g/mol, XLogP of 2.10, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 130227293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).