4-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-oxobutanoic acid

C9H14N2O6S — CID 43209424

IUPAC4-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C9H14N2O6S/c12-7(1-2-8(13)14)11-9(15)10-6-3-4-18(16,17)5-6/h6H,1-5H2,(H,13,14)(H2,10,11,12,15)
InChIKeyPNRCOMPKWGVMSD-UHFFFAOYSA-N
MW278.29 g/mol
LogP-1.14
Rot. Bonds4

About 4-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-oxobutanoic acid

4-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-oxobutanoic acid (PubChem CID 43209424) has the molecular formula C9H14N2O6S and a molecular weight of 278.29 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-oxobutanoic acid
PubChem CID43209424
Molecular FormulaC9H14N2O6S
Molecular Weight278.29 g/mol
Exact Mass278.06
IUPAC Name4-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C9H14N2O6S/c12-7(1-2-8(13)14)11-9(15)10-6-3-4-18(16,17)5-6/h6H,1-5H2,(H,13,14)(H2,10,11,12,15)
InChIKeyPNRCOMPKWGVMSD-UHFFFAOYSA-N
XLogP-1.14
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 5-1.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-oxobutanoic acid (CID 43209424) is 4-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-oxobutanoic acid?
The InChIKey is PNRCOMPKWGVMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O6S/c12-7(1-2-8(13)14)11-9(15)10-6-3-4-18(16,17)5-6/h6H,1-5H2,(H,13,14)(H2,10,11,12,15).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-oxobutanoic acid?
4-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-oxobutanoic acid has a molecular weight of 278.29 g/mol, XLogP of -1.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 43209424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).