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

C10H16N2O6S — CID 43615414

IUPAC4-[(1,1-dioxothian-4-yl)carbamoylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC(=O)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C10H16N2O6S/c13-8(1-2-9(14)15)12-10(16)11-7-3-5-19(17,18)6-4-7/h7H,1-6H2,(H,14,15)(H2,11,12,13,16)
InChIKeyHGYTZFYLPGNGKW-UHFFFAOYSA-N
MW292.31 g/mol
LogP-0.75
Rot. Bonds4

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

4-[(1,1-dioxothian-4-yl)carbamoylamino]-4-oxobutanoic acid (PubChem CID 43615414) has the molecular formula C10H16N2O6S and a molecular weight of 292.31 g/mol. Its IUPAC name is 4-[(1,1-dioxothian-4-yl)carbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothian-4-yl)carbamoylamino]-4-oxobutanoic acid
PubChem CID43615414
Molecular FormulaC10H16N2O6S
Molecular Weight292.31 g/mol
Exact Mass292.07
IUPAC Name4-[(1,1-dioxothian-4-yl)carbamoylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC(=O)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C10H16N2O6S/c13-8(1-2-9(14)15)12-10(16)11-7-3-5-19(17,18)6-4-7/h7H,1-6H2,(H,14,15)(H2,11,12,13,16)
InChIKeyHGYTZFYLPGNGKW-UHFFFAOYSA-N
XLogP-0.75
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothian-4-yl)carbamoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(1,1-dioxothian-4-yl)carbamoylamino]-4-oxobutanoic acid (CID 43615414) is 4-[(1,1-dioxothian-4-yl)carbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(1,1-dioxothian-4-yl)carbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(1,1-dioxothian-4-yl)carbamoylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NC(=O)NC1CCS(=O)(=O)CC1.
What is the InChIKey of 4-[(1,1-dioxothian-4-yl)carbamoylamino]-4-oxobutanoic acid?
The InChIKey is HGYTZFYLPGNGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O6S/c13-8(1-2-9(14)15)12-10(16)11-7-3-5-19(17,18)6-4-7/h7H,1-6H2,(H,14,15)(H2,11,12,13,16).
What are the key properties of 4-[(1,1-dioxothian-4-yl)carbamoylamino]-4-oxobutanoic acid?
4-[(1,1-dioxothian-4-yl)carbamoylamino]-4-oxobutanoic acid has a molecular weight of 292.31 g/mol, XLogP of -0.75, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothian-4-yl)carbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 43615414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).