3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-ethylamino]butanoic acid

C12H17N3O5 — CID 62822440

IUPAC3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-ethylamino]butanoic acid
SMILESCCN(C(=O)Cc1cc(=O)[nH]c(=O)[nH]1)C(C)CC(=O)O
InChIInChI=1S/C12H17N3O5/c1-3-15(7(2)4-11(18)19)10(17)6-8-5-9(16)14-12(20)13-8/h5,7H,3-4,6H2,1-2H3,(H,18,19)(H2,13,14,16,20)
InChIKeyHUJFYWMMMDJBOA-UHFFFAOYSA-N
MW283.28 g/mol
LogP-0.68
Rot. Bonds6

About 3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-ethylamino]butanoic acid

3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-ethylamino]butanoic acid (PubChem CID 62822440) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-ethylamino]butanoic acid
PubChem CID62822440
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-ethylamino]butanoic acid
SMILESCCN(C(=O)Cc1cc(=O)[nH]c(=O)[nH]1)C(C)CC(=O)O
InChIInChI=1S/C12H17N3O5/c1-3-15(7(2)4-11(18)19)10(17)6-8-5-9(16)14-12(20)13-8/h5,7H,3-4,6H2,1-2H3,(H,18,19)(H2,13,14,16,20)
InChIKeyHUJFYWMMMDJBOA-UHFFFAOYSA-N
XLogP-0.68
TPSA123.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-ethylamino]butanoic acid with MolForge

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Related Compounds

2-(2,6-Dioxo-3-propylpyrimidin-4-yl)acetic acid
CID 251390
2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3-methylbutanoic acid
CID 43354113
3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]propanoic acid
CID 43354912
4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]butanoic acid
CID 43355166
2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]propanoic acid
CID 43355430
2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-methylamino]acetic acid
CID 43356391
4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-methylamino]butanoic acid
CID 43360180
3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]butanoic acid
CID 43361001
2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 43467755
2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]butanoic acid
CID 43469527
2-(2,4-dioxo-1H-pyrimidin-6-yl)-N-(2-hydroxyethyl)-N-propan-2-ylacetamide
CID 43573455
2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]pentanoic acid
CID 43630807

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-ethylamino]butanoic acid?
The IUPAC name of 3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-ethylamino]butanoic acid (CID 62822440) is 3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-ethylamino]butanoic acid.
What is the SMILES notation for 3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-ethylamino]butanoic acid?
The canonical SMILES for 3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-ethylamino]butanoic acid is CCN(C(=O)Cc1cc(=O)[nH]c(=O)[nH]1)C(C)CC(=O)O.
What is the InChIKey of 3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-ethylamino]butanoic acid?
The InChIKey is HUJFYWMMMDJBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-3-15(7(2)4-11(18)19)10(17)6-8-5-9(16)14-12(20)13-8/h5,7H,3-4,6H2,1-2H3,(H,18,19)(H2,13,14,16,20).
What are the key properties of 3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-ethylamino]butanoic acid?
3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-ethylamino]butanoic acid has a molecular weight of 283.28 g/mol, XLogP of -0.68, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-ethylamino]butanoic acid is sourced from PubChem (CID 62822440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).