3-[2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazol-4-yl]propanoic acid

C12H15N3O4S — CID 103487968

IUPAC3-[2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazol-4-yl]propanoic acid
SMILESCC1(C)C(=O)NC(=O)CN1c1nc(CCC(=O)O)cs1
InChIInChI=1S/C12H15N3O4S/c1-12(2)10(19)14-8(16)5-15(12)11-13-7(6-20-11)3-4-9(17)18/h6H,3-5H2,1-2H3,(H,17,18)(H,14,16,19)
InChIKeyXMKYUBAFCPUDGC-UHFFFAOYSA-N
MW297.34 g/mol
LogP0.40
Rot. Bonds4

About 3-[2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazol-4-yl]propanoic acid

3-[2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazol-4-yl]propanoic acid (PubChem CID 103487968) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is 3-[2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazol-4-yl]propanoic acid
PubChem CID103487968
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name3-[2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazol-4-yl]propanoic acid
SMILESCC1(C)C(=O)NC(=O)CN1c1nc(CCC(=O)O)cs1
InChIInChI=1S/C12H15N3O4S/c1-12(2)10(19)14-8(16)5-15(12)11-13-7(6-20-11)3-4-9(17)18/h6H,3-5H2,1-2H3,(H,17,18)(H,14,16,19)
InChIKeyXMKYUBAFCPUDGC-UHFFFAOYSA-N
XLogP0.40
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103487569
4-(4-chloro-1,3-thiazol-2-yl)-3,3-dimethylpiperazine-2,6-dione
CID 83155750
3,3-dimethyl-4-[4-[1-(methylamino)ethyl]-1,3-thiazol-2-yl]piperazine-2,6-dione
CID 66075606
3-[2-(3,3-dimethylpyrrolidin-1-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103488147
4-[2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-1,3-thiazol-4-yl]butanoic acid
CID 80656687
5-acetyl-2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazole-4-carboxylic acid
CID 106697807
3-[2-(4-hydroxy-2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]propanoic acid
CID 168704039
4-[2-(2-amino-1,3-thiazol-4-yl)acetyl]-3,3-dimethylpiperazine-2,6-dione
CID 66074040
3-[2-(4-methoxypiperidin-1-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103486210
3-[2-(2,3-dimethylpiperidin-1-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103487248
3-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]-1,3-thiazol-4-yl]propanoic acid
CID 103486642
2-[2-(2-ethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazol-4-yl]acetic acid
CID 80576560

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazol-4-yl]propanoic acid (CID 103487968) is 3-[2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazol-4-yl]propanoic acid is CC1(C)C(=O)NC(=O)CN1c1nc(CCC(=O)O)cs1.
What is the InChIKey of 3-[2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is XMKYUBAFCPUDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-12(2)10(19)14-8(16)5-15(12)11-13-7(6-20-11)3-4-9(17)18/h6H,3-5H2,1-2H3,(H,17,18)(H,14,16,19).
What are the key properties of 3-[2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazol-4-yl]propanoic acid?
3-[2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 297.34 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 103487968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).