2-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)octanoylamino]acetic acid

C14H20FN3O5 — CID 10245992

IUPAC2-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)octanoylamino]acetic acid
SMILESCCCCCCC(C(=O)NCC(=O)O)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C14H20FN3O5/c1-2-3-4-5-6-10(13(22)16-7-11(19)20)18-8-9(15)12(21)17-14(18)23/h8,10H,2-7H2,1H3,(H,16,22)(H,19,20)(H,17,21,23)
InChIKeyTYEUEZAPRJRVID-UHFFFAOYSA-N
MW329.33 g/mol
LogP0.39
Rot. Bonds9

About 2-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)octanoylamino]acetic acid

2-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)octanoylamino]acetic acid (PubChem CID 10245992) has the molecular formula C14H20FN3O5 and a molecular weight of 329.33 g/mol. Its IUPAC name is 2-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)octanoylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)octanoylamino]acetic acid
PubChem CID10245992
Molecular FormulaC14H20FN3O5
Molecular Weight329.33 g/mol
Exact Mass329.14
IUPAC Name2-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)octanoylamino]acetic acid
SMILESCCCCCCC(C(=O)NCC(=O)O)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C14H20FN3O5/c1-2-3-4-5-6-10(13(22)16-7-11(19)20)18-8-9(15)12(21)17-14(18)23/h8,10H,2-7H2,1H3,(H,16,22)(H,19,20)(H,17,21,23)
InChIKeyTYEUEZAPRJRVID-UHFFFAOYSA-N
XLogP0.39
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S)-2-aminopropanoyl]amino]-2-(5-fluoro-2,4-dioxo-pyrimidin-1-yl)acetic acid
CID 510393
L-alanyl-2-(5-fluorouracil-1-yl)-D-glycine
CID 510392
(S)-6-amino-2-((S)-2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamido)propanamido)hexanoic acid
CID 44413657
(2S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hexanoylamino)propanoic acid
CID 56774495
L-alanyl-2-(5-fluorouracil-1-yl)-L-glycine
CID 510391
2-[[2-(5-Methyl-2,4-dioxo-pyrimidin-1-yl)acetyl]-[2-(octadecanoylamino)ethyl]amino]acetic acid
CID 12184775
(2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(hexanoylamino)propanoic acid
CID 56774522
2-[[(2S)-2-[(2-amino-4-methylpentanoyl)amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid
CID 53702939
2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid
CID 54220275
2-[[(2S)-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid
CID 54273737
(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid
CID 57263676
5-(5-Fluoro-2,4-dioxopyrimidin-1-yl)-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 58503437

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)octanoylamino]acetic acid?
The IUPAC name of 2-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)octanoylamino]acetic acid (CID 10245992) is 2-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)octanoylamino]acetic acid.
What is the SMILES notation for 2-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)octanoylamino]acetic acid?
The canonical SMILES for 2-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)octanoylamino]acetic acid is CCCCCCC(C(=O)NCC(=O)O)n1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of 2-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)octanoylamino]acetic acid?
The InChIKey is TYEUEZAPRJRVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O5/c1-2-3-4-5-6-10(13(22)16-7-11(19)20)18-8-9(15)12(21)17-14(18)23/h8,10H,2-7H2,1H3,(H,16,22)(H,19,20)(H,17,21,23).
What are the key properties of 2-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)octanoylamino]acetic acid?
2-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)octanoylamino]acetic acid has a molecular weight of 329.33 g/mol, XLogP of 0.39, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)octanoylamino]acetic acid is sourced from PubChem (CID 10245992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).