2-[[7-(1-carboxyethylamino)-2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxoheptanoyl]amino]propanoic acid

C13H12F10N2O6 — CID 3926618

IUPAC2-[[7-(1-carboxyethylamino)-2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxoheptanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NC(C)C(=O)O)C(=O)O
InChIInChI=1S/C13H12F10N2O6/c1-3(5(26)27)24-7(30)9(14,15)11(18,19)13(22,23)12(20,21)10(16,17)8(31)25-4(2)6(28)29/h3-4H,1-2H3,(H,24,30)(H,25,31)(H,26,27)(H,28,29)
InChIKeyGBZFTERUJLZSFJ-UHFFFAOYSA-N
MW482.23 g/mol
LogP1.34
Rot. Bonds10

About 2-[[7-(1-carboxyethylamino)-2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxoheptanoyl]amino]propanoic acid

2-[[7-(1-carboxyethylamino)-2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxoheptanoyl]amino]propanoic acid (PubChem CID 3926618) has the molecular formula C13H12F10N2O6 and a molecular weight of 482.23 g/mol. Its IUPAC name is 2-[[7-(1-carboxyethylamino)-2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxoheptanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[7-(1-carboxyethylamino)-2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxoheptanoyl]amino]propanoic acid
PubChem CID3926618
Molecular FormulaC13H12F10N2O6
Molecular Weight482.23 g/mol
Exact Mass482.05
IUPAC Name2-[[7-(1-carboxyethylamino)-2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxoheptanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NC(C)C(=O)O)C(=O)O
InChIInChI=1S/C13H12F10N2O6/c1-3(5(26)27)24-7(30)9(14,15)11(18,19)13(22,23)12(20,21)10(16,17)8(31)25-4(2)6(28)29/h3-4H,1-2H3,(H,24,30)(H,25,31)(H,26,27)(H,28,29)
InChIKeyGBZFTERUJLZSFJ-UHFFFAOYSA-N
XLogP1.34
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.23
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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2-methylpropyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate
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(2S)-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid
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2,2,3,3,4,4,5,5,6,6-decafluoro-N,N'-di(heptan-2-yl)heptanediamide
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(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[(2-acetamido-2-methylpropanoyl)amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoic acid
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(2S)-2-(acetyl(15N)amino)propanoic acid
CID 102175488
(2S)-2-(3-fluoroprop-2-enoylamino)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(1-carboxyethylamino)-2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxoheptanoyl]amino]propanoic acid?
The IUPAC name of 2-[[7-(1-carboxyethylamino)-2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxoheptanoyl]amino]propanoic acid (CID 3926618) is 2-[[7-(1-carboxyethylamino)-2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxoheptanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[7-(1-carboxyethylamino)-2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxoheptanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[7-(1-carboxyethylamino)-2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxoheptanoyl]amino]propanoic acid is CC(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NC(C)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[7-(1-carboxyethylamino)-2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxoheptanoyl]amino]propanoic acid?
The InChIKey is GBZFTERUJLZSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F10N2O6/c1-3(5(26)27)24-7(30)9(14,15)11(18,19)13(22,23)12(20,21)10(16,17)8(31)25-4(2)6(28)29/h3-4H,1-2H3,(H,24,30)(H,25,31)(H,26,27)(H,28,29).
What are the key properties of 2-[[7-(1-carboxyethylamino)-2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxoheptanoyl]amino]propanoic acid?
2-[[7-(1-carboxyethylamino)-2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxoheptanoyl]amino]propanoic acid has a molecular weight of 482.23 g/mol, XLogP of 1.34, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(1-carboxyethylamino)-2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxoheptanoyl]amino]propanoic acid is sourced from PubChem (CID 3926618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).