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

C12H19NO5S — CID 3697332

IUPAC4-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-4-oxobut-2-enoic acid
SMILESCCC(C)N(C(=O)C=CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H19NO5S/c1-3-9(2)13(11(14)4-5-12(15)16)10-6-7-19(17,18)8-10/h4-5,9-10H,3,6-8H2,1-2H3,(H,15,16)
InChIKeyZPMVAQPWYFMVID-UHFFFAOYSA-N
MW289.35 g/mol
LogP0.44
Rot. Bonds5

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

4-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 3697332) has the molecular formula C12H19NO5S and a molecular weight of 289.35 g/mol. Its IUPAC name is 4-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-4-oxobut-2-enoic acid
PubChem CID3697332
Molecular FormulaC12H19NO5S
Molecular Weight289.35 g/mol
Exact Mass289.10
IUPAC Name4-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-4-oxobut-2-enoic acid
SMILESCCC(C)N(C(=O)C=CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H19NO5S/c1-3-9(2)13(11(14)4-5-12(15)16)10-6-7-19(17,18)8-10/h4-5,9-10H,3,6-8H2,1-2H3,(H,15,16)
InChIKeyZPMVAQPWYFMVID-UHFFFAOYSA-N
XLogP0.44
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-4-oxobut-2-enoic acid (CID 3697332) is 4-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-4-oxobut-2-enoic acid is CCC(C)N(C(=O)C=CC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is ZPMVAQPWYFMVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5S/c1-3-9(2)13(11(14)4-5-12(15)16)10-6-7-19(17,18)8-10/h4-5,9-10H,3,6-8H2,1-2H3,(H,15,16).
What are the key properties of 4-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-4-oxobut-2-enoic acid?
4-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 289.35 g/mol, XLogP of 0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 3697332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).