5-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoic acid

C12H17N3O5 — CID 82683563

IUPAC5-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)Cc1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C12H17N3O5/c1-7(2-3-11(18)19)6-13-9(16)4-8-5-10(17)15-12(20)14-8/h5,7H,2-4,6H2,1H3,(H,13,16)(H,18,19)(H2,14,15,17,20)
InChIKeyFADIWAWKACEBMN-UHFFFAOYSA-N
MW283.28 g/mol
LogP-0.78
Rot. Bonds7

About 5-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoic acid

5-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoic acid (PubChem CID 82683563) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 5-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name5-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoic acid
PubChem CID82683563
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name5-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)Cc1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C12H17N3O5/c1-7(2-3-11(18)19)6-13-9(16)4-8-5-10(17)15-12(20)14-8/h5,7H,2-4,6H2,1H3,(H,13,16)(H,18,19)(H2,14,15,17,20)
InChIKeyFADIWAWKACEBMN-UHFFFAOYSA-N
XLogP-0.78
TPSA132.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-0.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of 5-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoic acid (CID 82683563) is 5-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 5-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 5-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoic acid is CC(CCC(=O)O)CNC(=O)Cc1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of 5-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoic acid?
The InChIKey is FADIWAWKACEBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-7(2-3-11(18)19)6-13-9(16)4-8-5-10(17)15-12(20)14-8/h5,7H,2-4,6H2,1H3,(H,13,16)(H,18,19)(H2,14,15,17,20).
What are the key properties of 5-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoic acid?
5-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoic acid has a molecular weight of 283.28 g/mol, XLogP of -0.78, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 82683563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).