3-[tert-butyl-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]propanoic acid

C13H19N3O5 — CID 60826797

IUPAC3-[tert-butyl-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)Cc1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C13H19N3O5/c1-13(2,3)16(5-4-11(19)20)10(18)7-8-6-9(17)15-12(21)14-8/h6H,4-5,7H2,1-3H3,(H,19,20)(H2,14,15,17,21)
InChIKeyQBNVNTPCDLDXCF-UHFFFAOYSA-N
MW297.31 g/mol
LogP-0.29
Rot. Bonds5

About 3-[tert-butyl-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]propanoic acid

3-[tert-butyl-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]propanoic acid (PubChem CID 60826797) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-[tert-butyl-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]propanoic acid
PubChem CID60826797
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name3-[tert-butyl-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)Cc1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C13H19N3O5/c1-13(2,3)16(5-4-11(19)20)10(18)7-8-6-9(17)15-12(21)14-8/h6H,4-5,7H2,1-3H3,(H,19,20)(H2,14,15,17,21)
InChIKeyQBNVNTPCDLDXCF-UHFFFAOYSA-N
XLogP-0.29
TPSA123.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[tert-butyl-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]propanoic acid with MolForge

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Related Compounds

2-(3-butyl-2,4-dioxo-1H-pyrimidin-6-yl)propanamide
CID 71019134
2-[3-(2,2-dimethylpropyl)-2,4-dioxo-1H-pyrimidin-6-yl]acetamide
CID 71019141
2-(2,6-Dioxo-3-propylpyrimidin-4-yl)acetic acid
CID 251390
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]-ethylamino]acetic acid
CID 54901468
2-(2,4-dioxo-1H-pyrimidin-6-yl)-N-(3-hydroxypropyl)-N-propan-2-ylacetamide
CID 54916234
(2R)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]propanoic acid
CID 54990464

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]propanoic acid (CID 60826797) is 3-[tert-butyl-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]propanoic acid is CC(C)(C)N(CCC(=O)O)C(=O)Cc1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of 3-[tert-butyl-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]propanoic acid?
The InChIKey is QBNVNTPCDLDXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-13(2,3)16(5-4-11(19)20)10(18)7-8-6-9(17)15-12(21)14-8/h6H,4-5,7H2,1-3H3,(H,19,20)(H2,14,15,17,21).
What are the key properties of 3-[tert-butyl-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]propanoic acid?
3-[tert-butyl-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]propanoic acid has a molecular weight of 297.31 g/mol, XLogP of -0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 60826797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).