(3S)-3-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)butanoic acid

C11H16N2O4 — CID 7053152

IUPAC(3S)-3-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)butanoic acid
SMILESCc1c([C@@H](C)CC(=O)O)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C11H16N2O4/c1-6(5-8(14)15)9-7(2)12(3)11(17)13(4)10(9)16/h6H,5H2,1-4H3,(H,14,15)/t6-/m0/s1
InChIKeyWGNMRYRJJOGJRL-LURJTMIESA-N
MW240.26 g/mol
LogP-0.03
Rot. Bonds3

About (3S)-3-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)butanoic acid

(3S)-3-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)butanoic acid (PubChem CID 7053152) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is (3S)-3-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)butanoic acid.

Molecular Properties

Compound Name(3S)-3-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)butanoic acid
PubChem CID7053152
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name(3S)-3-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)butanoic acid
SMILESCc1c([C@@H](C)CC(=O)O)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C11H16N2O4/c1-6(5-8(14)15)9-7(2)12(3)11(17)13(4)10(9)16/h6H,5H2,1-4H3,(H,14,15)/t6-/m0/s1
InChIKeyWGNMRYRJJOGJRL-LURJTMIESA-N
XLogP-0.03
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)butanoic acid?
The IUPAC name of (3S)-3-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)butanoic acid (CID 7053152) is (3S)-3-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)butanoic acid.
What is the SMILES notation for (3S)-3-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)butanoic acid?
The canonical SMILES for (3S)-3-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)butanoic acid is Cc1c([C@@H](C)CC(=O)O)c(=O)n(C)c(=O)n1C.
What is the InChIKey of (3S)-3-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)butanoic acid?
The InChIKey is WGNMRYRJJOGJRL-LURJTMIESA-N. The full InChI is InChI=1S/C11H16N2O4/c1-6(5-8(14)15)9-7(2)12(3)11(17)13(4)10(9)16/h6H,5H2,1-4H3,(H,14,15)/t6-/m0/s1.
What are the key properties of (3S)-3-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)butanoic acid?
(3S)-3-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)butanoic acid has a molecular weight of 240.26 g/mol, XLogP of -0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)butanoic acid is sourced from PubChem (CID 7053152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).