2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylpentanoic acid

C12H17N3O5 — CID 43170165

IUPAC2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)Cn1ccc(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C12H17N3O5/c1-7(2)5-8(11(18)19)13-10(17)6-15-4-3-9(16)14-12(15)20/h3-4,7-8H,5-6H2,1-2H3,(H,13,17)(H,18,19)(H,14,16,20)
InChIKeyKZKJHTOOPHUYEF-UHFFFAOYSA-N
MW283.28 g/mol
LogP-0.85
Rot. Bonds6

About 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylpentanoic acid

2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylpentanoic acid (PubChem CID 43170165) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylpentanoic acid
PubChem CID43170165
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)Cn1ccc(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C12H17N3O5/c1-7(2)5-8(11(18)19)13-10(17)6-15-4-3-9(16)14-12(15)20/h3-4,7-8H,5-6H2,1-2H3,(H,13,17)(H,18,19)(H,14,16,20)
InChIKeyKZKJHTOOPHUYEF-UHFFFAOYSA-N
XLogP-0.85
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,4-dioxopyrimidin-1-yl)-N-methylacetamide
CID 60699315
2-(2,4-dioxopyrimidin-1-yl)-N-[(2S)-2-hydroxypropyl]acetamide
CID 83030551
2-(2,4-dioxopyrimidin-1-yl)-N-(1-hydroxypentan-3-yl)acetamide
CID 113264415
2-[[2-(6-bromoindol-1-yl)acetyl]amino]-4-methylpentanoic acid
CID 75117669
2-(2,4-dioxopyrimidin-1-yl)acetohydrazide
CID 43236986
2-(2,4-dioxopyrimidin-1-yl)-N-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]acetamide
CID 31353018
N-[1-(1-benzofuran-2-yl)ethyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide
CID 46637117
(2S)-4-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-2-hydroxybutanoic acid
CID 107834517
5-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylpentanoic acid
CID 82682929
2-(2,4-dioxopyrimidin-1-yl)-N-(4-hydroxy-1-methoxybutan-2-yl)acetamide
CID 103799452
2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-4-methylsulfanylbutanoic acid
CID 108788660
2-(2,4-dioxopyrimidin-1-yl)-N-propylacetamide
CID 30662441

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylpentanoic acid (CID 43170165) is 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)Cn1ccc(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylpentanoic acid?
The InChIKey is KZKJHTOOPHUYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-7(2)5-8(11(18)19)13-10(17)6-15-4-3-9(16)14-12(15)20/h3-4,7-8H,5-6H2,1-2H3,(H,13,17)(H,18,19)(H,14,16,20).
What are the key properties of 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylpentanoic acid?
2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylpentanoic acid has a molecular weight of 283.28 g/mol, XLogP of -0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 43170165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).