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

C12H17N3O5 — CID 62042414

IUPAC4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)Cc1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C12H17N3O5/c1-12(2,4-3-10(18)19)15-9(17)6-7-5-8(16)14-11(20)13-7/h5H,3-4,6H2,1-2H3,(H,15,17)(H,18,19)(H2,13,14,16,20)
InChIKeyCMRIHHFMDRSSAV-UHFFFAOYSA-N
MW283.28 g/mol
LogP-0.63
Rot. Bonds6

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

4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoic acid (PubChem CID 62042414) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoic acid
PubChem CID62042414
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)Cc1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C12H17N3O5/c1-12(2,4-3-10(18)19)15-9(17)6-7-5-8(16)14-11(20)13-7/h5H,3-4,6H2,1-2H3,(H,15,17)(H,18,19)(H2,13,14,16,20)
InChIKeyCMRIHHFMDRSSAV-UHFFFAOYSA-N
XLogP-0.63
TPSA132.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-0.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of 4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoic acid (CID 62042414) is 4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)NC(=O)Cc1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of 4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoic acid?
The InChIKey is CMRIHHFMDRSSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-12(2,4-3-10(18)19)15-9(17)6-7-5-8(16)14-11(20)13-7/h5H,3-4,6H2,1-2H3,(H,15,17)(H,18,19)(H2,13,14,16,20).
What are the key properties of 4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoic acid?
4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoic acid has a molecular weight of 283.28 g/mol, XLogP of -0.63, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 62042414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).