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

C12H17N3O5 — CID 43354046

IUPAC3-methyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)Cn1ccc(=O)n(C)c1=O)C(=O)O
InChIInChI=1S/C12H17N3O5/c1-7(2)10(11(18)19)13-8(16)6-15-5-4-9(17)14(3)12(15)20/h4-5,7,10H,6H2,1-3H3,(H,13,16)(H,18,19)
InChIKeyNONPSRXNKCFCOM-UHFFFAOYSA-N
MW283.28 g/mol
LogP-1.23
Rot. Bonds5

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

3-methyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid (PubChem CID 43354046) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 3-methyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid
PubChem CID43354046
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name3-methyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)Cn1ccc(=O)n(C)c1=O)C(=O)O
InChIInChI=1S/C12H17N3O5/c1-7(2)10(11(18)19)13-8(16)6-15-5-4-9(17)14(3)12(15)20/h4-5,7,10H,6H2,1-3H3,(H,13,16)(H,18,19)
InChIKeyNONPSRXNKCFCOM-UHFFFAOYSA-N
XLogP-1.23
TPSA110.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-1.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid (CID 43354046) is 3-methyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid is CC(C)C(NC(=O)Cn1ccc(=O)n(C)c1=O)C(=O)O.
What is the InChIKey of 3-methyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid?
The InChIKey is NONPSRXNKCFCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-7(2)10(11(18)19)13-8(16)6-15-5-4-9(17)14(3)12(15)20/h4-5,7,10H,6H2,1-3H3,(H,13,16)(H,18,19).
What are the key properties of 3-methyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid?
3-methyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid has a molecular weight of 283.28 g/mol, XLogP of -1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 43354046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).