4-[bis[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]amino]-2-hydroxy-4-oxobutanoic acid

C18H23N5O8 — CID 71657262

IUPAC4-[bis[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]amino]-2-hydroxy-4-oxobutanoic acid
SMILESCc1cn(CCN(CCn2cc(C)c(=O)[nH]c2=O)C(=O)CC(O)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C18H23N5O8/c1-10-8-22(17(30)19-14(10)26)5-3-21(13(25)7-12(24)16(28)29)4-6-23-9-11(2)15(27)20-18(23)31/h8-9,12,24H,3-7H2,1-2H3,(H,28,29)(H,19,26,30)(H,20,27,31)
InChIKeyOQGPHOXHZBIXSC-UHFFFAOYSA-N
MW437.41 g/mol
LogP-2.63
Rot. Bonds9

About 4-[bis[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]amino]-2-hydroxy-4-oxobutanoic acid

4-[bis[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]amino]-2-hydroxy-4-oxobutanoic acid (PubChem CID 71657262) has the molecular formula C18H23N5O8 and a molecular weight of 437.41 g/mol. Its IUPAC name is 4-[bis[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]amino]-2-hydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[bis[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]amino]-2-hydroxy-4-oxobutanoic acid
PubChem CID71657262
Molecular FormulaC18H23N5O8
Molecular Weight437.41 g/mol
Exact Mass437.15
IUPAC Name4-[bis[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]amino]-2-hydroxy-4-oxobutanoic acid
SMILESCc1cn(CCN(CCn2cc(C)c(=O)[nH]c2=O)C(=O)CC(O)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C18H23N5O8/c1-10-8-22(17(30)19-14(10)26)5-3-21(13(25)7-12(24)16(28)29)4-6-23-9-11(2)15(27)20-18(23)31/h8-9,12,24H,3-7H2,1-2H3,(H,28,29)(H,19,26,30)(H,20,27,31)
InChIKeyOQGPHOXHZBIXSC-UHFFFAOYSA-N
XLogP-2.63
TPSA187.56 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 5-2.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[bis[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]amino]-2-hydroxy-4-oxobutanoic acid?
The IUPAC name of 4-[bis[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]amino]-2-hydroxy-4-oxobutanoic acid (CID 71657262) is 4-[bis[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]amino]-2-hydroxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[bis[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]amino]-2-hydroxy-4-oxobutanoic acid?
The canonical SMILES for 4-[bis[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]amino]-2-hydroxy-4-oxobutanoic acid is Cc1cn(CCN(CCn2cc(C)c(=O)[nH]c2=O)C(=O)CC(O)C(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of 4-[bis[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]amino]-2-hydroxy-4-oxobutanoic acid?
The InChIKey is OQGPHOXHZBIXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O8/c1-10-8-22(17(30)19-14(10)26)5-3-21(13(25)7-12(24)16(28)29)4-6-23-9-11(2)15(27)20-18(23)31/h8-9,12,24H,3-7H2,1-2H3,(H,28,29)(H,19,26,30)(H,20,27,31).
What are the key properties of 4-[bis[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]amino]-2-hydroxy-4-oxobutanoic acid?
4-[bis[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]amino]-2-hydroxy-4-oxobutanoic acid has a molecular weight of 437.41 g/mol, XLogP of -2.63, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis[2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethyl]amino]-2-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 71657262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).