4-[(1,1-dioxothiolan-3-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

C10H15NO5S — CID 76991603

IUPAC4-[(1,1-dioxothiolan-3-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C10H15NO5S/c1-6(7(2)10(13)14)9(12)11-8-3-4-17(15,16)5-8/h8H,3-5H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyXPWXFZTYKMRDAL-UHFFFAOYSA-N
MW261.30 g/mol
LogP-0.29
Rot. Bonds3

About 4-[(1,1-dioxothiolan-3-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[(1,1-dioxothiolan-3-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76991603) has the molecular formula C10H15NO5S and a molecular weight of 261.30 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76991603
Molecular FormulaC10H15NO5S
Molecular Weight261.30 g/mol
Exact Mass261.07
IUPAC Name4-[(1,1-dioxothiolan-3-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C10H15NO5S/c1-6(7(2)10(13)14)9(12)11-8-3-4-17(15,16)5-8/h8H,3-5H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyXPWXFZTYKMRDAL-UHFFFAOYSA-N
XLogP-0.29
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-methylprop-2-enamide
CID 3806585
N,N'-bis[(3S)-1,1-dioxothiolan-3-yl]oxamide
CID 7102189
4-[(1,1-dioxothian-3-yl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 77013071
N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7114858
N-cyclopropyl-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108526860
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
3-[(3R)-1,1-dioxothiolan-3-yl]-1,1-dimethylurea
CID 7361259
(Z)-2,3-dimethyl-4-[(1-methylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid
CID 55168688
methyl N-(1,1-dioxothiolan-3-yl)carbamate
CID 2999519
N-(1,1-dioxothiolan-3-yl)carbamoyl iodide
CID 126633838
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)propanamide
CID 78972072
2-(2,6-dimethylpiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-2-oxoacetamide
CID 108524869

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-3-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76991603) is 4-[(1,1-dioxothiolan-3-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is XPWXFZTYKMRDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5S/c1-6(7(2)10(13)14)9(12)11-8-3-4-17(15,16)5-8/h8H,3-5H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[(1,1-dioxothiolan-3-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 261.30 g/mol, XLogP of -0.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolan-3-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76991603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).