4-methoxy-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid

C12H17N3O6 — CID 62479494

IUPAC4-methoxy-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid
SMILESCOCCC(NC(=O)Cn1ccc(=O)n(C)c1=O)C(=O)O
InChIInChI=1S/C12H17N3O6/c1-14-10(17)3-5-15(12(14)20)7-9(16)13-8(11(18)19)4-6-21-2/h3,5,8H,4,6-7H2,1-2H3,(H,13,16)(H,18,19)
InChIKeyCNOREFFKFGDUPM-UHFFFAOYSA-N
MW299.28 g/mol
LogP-1.85
Rot. Bonds7

About 4-methoxy-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid

4-methoxy-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid (PubChem CID 62479494) has the molecular formula C12H17N3O6 and a molecular weight of 299.28 g/mol. Its IUPAC name is 4-methoxy-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid
PubChem CID62479494
Molecular FormulaC12H17N3O6
Molecular Weight299.28 g/mol
Exact Mass299.11
IUPAC Name4-methoxy-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid
SMILESCOCCC(NC(=O)Cn1ccc(=O)n(C)c1=O)C(=O)O
InChIInChI=1S/C12H17N3O6/c1-14-10(17)3-5-15(12(14)20)7-9(16)13-8(11(18)19)4-6-21-2/h3,5,8H,4,6-7H2,1-2H3,(H,13,16)(H,18,19)
InChIKeyCNOREFFKFGDUPM-UHFFFAOYSA-N
XLogP-1.85
TPSA119.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 5-1.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid?
The IUPAC name of 4-methoxy-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid (CID 62479494) is 4-methoxy-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 4-methoxy-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 4-methoxy-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid is COCCC(NC(=O)Cn1ccc(=O)n(C)c1=O)C(=O)O.
What is the InChIKey of 4-methoxy-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid?
The InChIKey is CNOREFFKFGDUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O6/c1-14-10(17)3-5-15(12(14)20)7-9(16)13-8(11(18)19)4-6-21-2/h3,5,8H,4,6-7H2,1-2H3,(H,13,16)(H,18,19).
What are the key properties of 4-methoxy-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid?
4-methoxy-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid has a molecular weight of 299.28 g/mol, XLogP of -1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 62479494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).