3-amino-4-[[1-carboxy-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-oxopropyl]amino]-4-oxobutanoic acid

C12H13FN4O8 — CID 58503442

IUPAC3-amino-4-[[1-carboxy-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-oxopropyl]amino]-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)NC(CC(=O)n1cc(F)c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C12H13FN4O8/c13-4-3-17(12(25)16-9(4)21)7(18)2-6(11(23)24)15-10(22)5(14)1-8(19)20/h3,5-6H,1-2,14H2,(H,15,22)(H,19,20)(H,23,24)(H,16,21,25)
InChIKeyZPNXWDKOPAUFTI-UHFFFAOYSA-N
MW360.25 g/mol
LogP-2.92
Rot. Bonds7

About 3-amino-4-[[1-carboxy-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-oxopropyl]amino]-4-oxobutanoic acid

3-amino-4-[[1-carboxy-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-oxopropyl]amino]-4-oxobutanoic acid (PubChem CID 58503442) has the molecular formula C12H13FN4O8 and a molecular weight of 360.25 g/mol. Its IUPAC name is 3-amino-4-[[1-carboxy-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-oxopropyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[[1-carboxy-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-oxopropyl]amino]-4-oxobutanoic acid
PubChem CID58503442
Molecular FormulaC12H13FN4O8
Molecular Weight360.25 g/mol
Exact Mass360.07
IUPAC Name3-amino-4-[[1-carboxy-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-oxopropyl]amino]-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)NC(CC(=O)n1cc(F)c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C12H13FN4O8/c13-4-3-17(12(25)16-9(4)21)7(18)2-6(11(23)24)15-10(22)5(14)1-8(19)20/h3,5-6H,1-2,14H2,(H,15,22)(H,19,20)(H,23,24)(H,16,21,25)
InChIKeyZPNXWDKOPAUFTI-UHFFFAOYSA-N
XLogP-2.92
TPSA201.65 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 5-2.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[1-carboxy-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-oxopropyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[[1-carboxy-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-oxopropyl]amino]-4-oxobutanoic acid (CID 58503442) is 3-amino-4-[[1-carboxy-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-oxopropyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[[1-carboxy-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-oxopropyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[[1-carboxy-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-oxopropyl]amino]-4-oxobutanoic acid is NC(CC(=O)O)C(=O)NC(CC(=O)n1cc(F)c(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of 3-amino-4-[[1-carboxy-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-oxopropyl]amino]-4-oxobutanoic acid?
The InChIKey is ZPNXWDKOPAUFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O8/c13-4-3-17(12(25)16-9(4)21)7(18)2-6(11(23)24)15-10(22)5(14)1-8(19)20/h3,5-6H,1-2,14H2,(H,15,22)(H,19,20)(H,23,24)(H,16,21,25).
What are the key properties of 3-amino-4-[[1-carboxy-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-oxopropyl]amino]-4-oxobutanoic acid?
3-amino-4-[[1-carboxy-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-oxopropyl]amino]-4-oxobutanoic acid has a molecular weight of 360.25 g/mol, XLogP of -2.92, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[1-carboxy-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-oxopropyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 58503442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).