3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylcarbamoylamino]propanoic acid

C9H13N3O5S — CID 127560312

IUPAC3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylcarbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)NCCN1C(=O)CSC1=O
InChIInChI=1S/C9H13N3O5S/c13-6-5-18-9(17)12(6)4-3-11-8(16)10-2-1-7(14)15/h1-5H2,(H,14,15)(H2,10,11,16)
InChIKeySWIQJWVUJWSOGO-UHFFFAOYSA-N
MW275.29 g/mol
LogP-0.54
Rot. Bonds6

About 3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylcarbamoylamino]propanoic acid

3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylcarbamoylamino]propanoic acid (PubChem CID 127560312) has the molecular formula C9H13N3O5S and a molecular weight of 275.29 g/mol. Its IUPAC name is 3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylcarbamoylamino]propanoic acid
PubChem CID127560312
Molecular FormulaC9H13N3O5S
Molecular Weight275.29 g/mol
Exact Mass275.06
IUPAC Name3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylcarbamoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)NCCN1C(=O)CSC1=O
InChIInChI=1S/C9H13N3O5S/c13-6-5-18-9(17)12(6)4-3-11-8(16)10-2-1-7(14)15/h1-5H2,(H,14,15)(H2,10,11,16)
InChIKeySWIQJWVUJWSOGO-UHFFFAOYSA-N
XLogP-0.54
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylcarbamoylamino]propanoic acid?
The IUPAC name of 3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylcarbamoylamino]propanoic acid (CID 127560312) is 3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylcarbamoylamino]propanoic acid?
The canonical SMILES for 3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylcarbamoylamino]propanoic acid is O=C(O)CCNC(=O)NCCN1C(=O)CSC1=O.
What is the InChIKey of 3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylcarbamoylamino]propanoic acid?
The InChIKey is SWIQJWVUJWSOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O5S/c13-6-5-18-9(17)12(6)4-3-11-8(16)10-2-1-7(14)15/h1-5H2,(H,14,15)(H2,10,11,16).
What are the key properties of 3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylcarbamoylamino]propanoic acid?
3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylcarbamoylamino]propanoic acid has a molecular weight of 275.29 g/mol, XLogP of -0.54, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 127560312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).