2-acetamido-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoic acid

C11H15N3O4 — CID 64583090

IUPAC2-acetamido-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoic acid
SMILESCC(=O)NC(Cn1c(C)cc(C)nc1=O)C(=O)O
InChIInChI=1S/C11H15N3O4/c1-6-4-7(2)14(11(18)12-6)5-9(10(16)17)13-8(3)15/h4,9H,5H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyUSXOYYRYKLZFDU-UHFFFAOYSA-N
MW253.26 g/mol
LogP-0.55
Rot. Bonds4

About 2-acetamido-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoic acid

2-acetamido-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoic acid (PubChem CID 64583090) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is 2-acetamido-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoic acid
PubChem CID64583090
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name2-acetamido-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoic acid
SMILESCC(=O)NC(Cn1c(C)cc(C)nc1=O)C(=O)O
InChIInChI=1S/C11H15N3O4/c1-6-4-7(2)14(11(18)12-6)5-9(10(16)17)13-8(3)15/h4,9H,5H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyUSXOYYRYKLZFDU-UHFFFAOYSA-N
XLogP-0.55
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoic acid?
The IUPAC name of 2-acetamido-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoic acid (CID 64583090) is 2-acetamido-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoic acid is CC(=O)NC(Cn1c(C)cc(C)nc1=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoic acid?
The InChIKey is USXOYYRYKLZFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-6-4-7(2)14(11(18)12-6)5-9(10(16)17)13-8(3)15/h4,9H,5H2,1-3H3,(H,13,15)(H,16,17).
What are the key properties of 2-acetamido-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoic acid?
2-acetamido-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoic acid has a molecular weight of 253.26 g/mol, XLogP of -0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoic acid is sourced from PubChem (CID 64583090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).