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

C9H16N2O5S — CID 61181149

IUPAC3-[(1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C9H16N2O5S/c1-6(4-8(12)13)10-9(14)11-7-2-3-17(15,16)5-7/h6-7H,2-5H2,1H3,(H,12,13)(H2,10,11,14)
InChIKeyLODVKQCLKPIQQO-UHFFFAOYSA-N
MW264.30 g/mol
LogP-0.66
Rot. Bonds4

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

3-[(1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid (PubChem CID 61181149) has the molecular formula C9H16N2O5S and a molecular weight of 264.30 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid
PubChem CID61181149
Molecular FormulaC9H16N2O5S
Molecular Weight264.30 g/mol
Exact Mass264.08
IUPAC Name3-[(1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C9H16N2O5S/c1-6(4-8(12)13)10-9(14)11-7-2-3-17(15,16)5-7/h6-7H,2-5H2,1H3,(H,12,13)(H2,10,11,14)
InChIKeyLODVKQCLKPIQQO-UHFFFAOYSA-N
XLogP-0.66
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid (CID 61181149) is 3-[(1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid is CC(CC(=O)O)NC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid?
The InChIKey is LODVKQCLKPIQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O5S/c1-6(4-8(12)13)10-9(14)11-7-2-3-17(15,16)5-7/h6-7H,2-5H2,1H3,(H,12,13)(H2,10,11,14).
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid?
3-[(1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid has a molecular weight of 264.30 g/mol, XLogP of -0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid is sourced from PubChem (CID 61181149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).