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

C10H16N2O6S — CID 43648966

IUPAC4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-oxobutanoic acid
SMILESCN(C(=O)NC(=O)CCC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H16N2O6S/c1-12(7-4-5-19(17,18)6-7)10(16)11-8(13)2-3-9(14)15/h7H,2-6H2,1H3,(H,14,15)(H,11,13,16)
InChIKeySHNWWBQTMPAWIW-UHFFFAOYSA-N
MW292.31 g/mol
LogP-0.79
Rot. Bonds4

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

4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-oxobutanoic acid (PubChem CID 43648966) has the molecular formula C10H16N2O6S and a molecular weight of 292.31 g/mol. Its IUPAC name is 4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-oxobutanoic acid
PubChem CID43648966
Molecular FormulaC10H16N2O6S
Molecular Weight292.31 g/mol
Exact Mass292.07
IUPAC Name4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-oxobutanoic acid
SMILESCN(C(=O)NC(=O)CCC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H16N2O6S/c1-12(7-4-5-19(17,18)6-7)10(16)11-8(13)2-3-9(14)15/h7H,2-6H2,1H3,(H,14,15)(H,11,13,16)
InChIKeySHNWWBQTMPAWIW-UHFFFAOYSA-N
XLogP-0.79
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-oxobutanoic acid (CID 43648966) is 4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-oxobutanoic acid is CN(C(=O)NC(=O)CCC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-oxobutanoic acid?
The InChIKey is SHNWWBQTMPAWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O6S/c1-12(7-4-5-19(17,18)6-7)10(16)11-8(13)2-3-9(14)15/h7H,2-6H2,1H3,(H,14,15)(H,11,13,16).
What are the key properties of 4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-oxobutanoic acid?
4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-oxobutanoic acid has a molecular weight of 292.31 g/mol, XLogP of -0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 43648966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).