4-[(1,1-dioxothian-3-yl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

C12H18N2O6S — CID 77013071

IUPAC4-[(1,1-dioxothian-3-yl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C12H18N2O6S/c1-7(8(2)11(16)17)10(15)14-12(18)13-9-4-3-5-21(19,20)6-9/h9H,3-6H2,1-2H3,(H,16,17)(H2,13,14,15,18)
InChIKeyZRRVHTZKKSBVQQ-UHFFFAOYSA-N
MW318.35 g/mol
LogP-0.19
Rot. Bonds3

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

4-[(1,1-dioxothian-3-yl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 77013071) has the molecular formula C12H18N2O6S and a molecular weight of 318.35 g/mol. Its IUPAC name is 4-[(1,1-dioxothian-3-yl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothian-3-yl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID77013071
Molecular FormulaC12H18N2O6S
Molecular Weight318.35 g/mol
Exact Mass318.09
IUPAC Name4-[(1,1-dioxothian-3-yl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C12H18N2O6S/c1-7(8(2)11(16)17)10(15)14-12(18)13-9-4-3-5-21(19,20)6-9/h9H,3-6H2,1-2H3,(H,16,17)(H2,13,14,15,18)
InChIKeyZRRVHTZKKSBVQQ-UHFFFAOYSA-N
XLogP-0.19
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(1,1-dioxothiolan-3-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991603
4-[(1,1-dioxothian-3-yl)carbamoylamino]-4-oxobutanoic acid
CID 63922384
1-cyclobutyl-3-(1,1-dioxothian-3-yl)urea
CID 104600925
4-[(2,2-dimethylcyclohexyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 79870653
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
N-(1,1-dioxothian-3-yl)pyrrolidine-1-carboxamide
CID 115629618
1-(1,1-dioxothian-3-yl)-3-(oxolan-3-yl)urea
CID 104600923
2-[(1,1-dioxothian-3-yl)carbamoylamino]-3-hydroxypropanoic acid
CID 63923402
N-(1,1-dioxothiolan-3-yl)-2-methylprop-2-enamide
CID 3806585
N-(1,1-dioxothian-3-yl)-2-(methylamino)propanamide
CID 63924115
ethyl 2-[(1,1-dioxothian-3-yl)amino]-2-oxoacetate
CID 63924377
4-[(1,1-dioxothian-3-yl)carbamoylamino]benzoic acid
CID 63923964

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothian-3-yl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(1,1-dioxothian-3-yl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 77013071) is 4-[(1,1-dioxothian-3-yl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(1,1-dioxothian-3-yl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(1,1-dioxothian-3-yl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NC(=O)NC1CCCS(=O)(=O)C1.
What is the InChIKey of 4-[(1,1-dioxothian-3-yl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is ZRRVHTZKKSBVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O6S/c1-7(8(2)11(16)17)10(15)14-12(18)13-9-4-3-5-21(19,20)6-9/h9H,3-6H2,1-2H3,(H,16,17)(H2,13,14,15,18).
What are the key properties of 4-[(1,1-dioxothian-3-yl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[(1,1-dioxothian-3-yl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 318.35 g/mol, XLogP of -0.19, 3 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]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 77013071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).