[2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoyl] 1,3-thiazolidine-4-carboxylate

C11H14N4O5S — CID 87126136

IUPAC[2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoyl] 1,3-thiazolidine-4-carboxylate
SMILESNC(Cn1ccc(=O)[nH]c1=O)C(=O)OC(=O)C1CSCN1
InChIInChI=1S/C11H14N4O5S/c12-6(3-15-2-1-8(16)14-11(15)19)9(17)20-10(18)7-4-21-5-13-7/h1-2,6-7,13H,3-5,12H2,(H,14,16,19)
InChIKeyWLVJCHLIGJMCFH-UHFFFAOYSA-N
MW314.32 g/mol
LogP-2.40
Rot. Bonds4

About [2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoyl] 1,3-thiazolidine-4-carboxylate

[2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoyl] 1,3-thiazolidine-4-carboxylate (PubChem CID 87126136) has the molecular formula C11H14N4O5S and a molecular weight of 314.32 g/mol. Its IUPAC name is [2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoyl] 1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Name[2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoyl] 1,3-thiazolidine-4-carboxylate
PubChem CID87126136
Molecular FormulaC11H14N4O5S
Molecular Weight314.32 g/mol
Exact Mass314.07
IUPAC Name[2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoyl] 1,3-thiazolidine-4-carboxylate
SMILESNC(Cn1ccc(=O)[nH]c1=O)C(=O)OC(=O)C1CSCN1
InChIInChI=1S/C11H14N4O5S/c12-6(3-15-2-1-8(16)14-11(15)19)9(17)20-10(18)7-4-21-5-13-7/h1-2,6-7,13H,3-5,12H2,(H,14,16,19)
InChIKeyWLVJCHLIGJMCFH-UHFFFAOYSA-N
XLogP-2.40
TPSA136.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 5-2.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoyl] 1,3-thiazolidine-4-carboxylate?
The IUPAC name of [2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoyl] 1,3-thiazolidine-4-carboxylate (CID 87126136) is [2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoyl] 1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for [2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoyl] 1,3-thiazolidine-4-carboxylate?
The canonical SMILES for [2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoyl] 1,3-thiazolidine-4-carboxylate is NC(Cn1ccc(=O)[nH]c1=O)C(=O)OC(=O)C1CSCN1.
What is the InChIKey of [2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoyl] 1,3-thiazolidine-4-carboxylate?
The InChIKey is WLVJCHLIGJMCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O5S/c12-6(3-15-2-1-8(16)14-11(15)19)9(17)20-10(18)7-4-21-5-13-7/h1-2,6-7,13H,3-5,12H2,(H,14,16,19).
What are the key properties of [2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoyl] 1,3-thiazolidine-4-carboxylate?
[2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoyl] 1,3-thiazolidine-4-carboxylate has a molecular weight of 314.32 g/mol, XLogP of -2.40, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-(2,4-dioxopyrimidin-1-yl)propanoyl] 1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 87126136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).