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

C10H16N2O6S — CID 63922384

IUPAC4-[(1,1-dioxothian-3-yl)carbamoylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC(=O)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C10H16N2O6S/c13-8(3-4-9(14)15)12-10(16)11-7-2-1-5-19(17,18)6-7/h7H,1-6H2,(H,14,15)(H2,11,12,13,16)
InChIKeyFONJNECWFCUDLL-UHFFFAOYSA-N
MW292.31 g/mol
LogP-0.75
Rot. Bonds4

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

4-[(1,1-dioxothian-3-yl)carbamoylamino]-4-oxobutanoic acid (PubChem CID 63922384) has the molecular formula C10H16N2O6S and a molecular weight of 292.31 g/mol. Its IUPAC name is 4-[(1,1-dioxothian-3-yl)carbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothian-3-yl)carbamoylamino]-4-oxobutanoic acid
PubChem CID63922384
Molecular FormulaC10H16N2O6S
Molecular Weight292.31 g/mol
Exact Mass292.07
IUPAC Name4-[(1,1-dioxothian-3-yl)carbamoylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC(=O)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C10H16N2O6S/c13-8(3-4-9(14)15)12-10(16)11-7-2-1-5-19(17,18)6-7/h7H,1-6H2,(H,14,15)(H2,11,12,13,16)
InChIKeyFONJNECWFCUDLL-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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Related Compounds

1-cyclobutyl-3-(1,1-dioxothian-3-yl)urea
CID 104600925
4-[(1,1-dioxothian-3-yl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 77013071
2-chloro-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide
CID 7042972
4-chloro-N-(1,1-dioxothian-3-yl)butanamide
CID 63923315
6-(cyclohexylcarbamoylamino)-6-oxohexanoic acid
CID 43447271
6-[(1,1-dioxothiolan-3-yl)amino]-6-oxohexanoic acid
CID 43529555
2-[(1,1-dioxothian-3-yl)carbamoylamino]-3-hydroxypropanoic acid
CID 63923402
2-[2-[(1,1-dioxothian-3-yl)carbamoylamino]ethoxy]acetic acid
CID 79463569
4-cyclopentyl-N-(1,1-dioxothian-3-yl)butanamide
CID 71994756
N-(1,1-dioxothian-3-yl)-3-(ethylamino)propanamide
CID 63923533
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
N-(1,1-dioxothian-3-yl)pyrrolidine-1-carboxamide
CID 115629618

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothian-3-yl)carbamoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(1,1-dioxothian-3-yl)carbamoylamino]-4-oxobutanoic acid (CID 63922384) is 4-[(1,1-dioxothian-3-yl)carbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(1,1-dioxothian-3-yl)carbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(1,1-dioxothian-3-yl)carbamoylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NC(=O)NC1CCCS(=O)(=O)C1.
What is the InChIKey of 4-[(1,1-dioxothian-3-yl)carbamoylamino]-4-oxobutanoic acid?
The InChIKey is FONJNECWFCUDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O6S/c13-8(3-4-9(14)15)12-10(16)11-7-2-1-5-19(17,18)6-7/h7H,1-6H2,(H,14,15)(H2,11,12,13,16).
What are the key properties of 4-[(1,1-dioxothian-3-yl)carbamoylamino]-4-oxobutanoic acid?
4-[(1,1-dioxothian-3-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-3-yl)carbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 63922384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).