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

C12H19NO5S — CID 3806680

IUPAC4-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-4-oxobut-2-enoic acid
SMILESCC(C)CN(C(=O)C=CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H19NO5S/c1-9(2)7-13(11(14)3-4-12(15)16)10-5-6-19(17,18)8-10/h3-4,9-10H,5-8H2,1-2H3,(H,15,16)
InChIKeyNEIWEYFHIQLRDT-UHFFFAOYSA-N
MW289.35 g/mol
LogP0.30
Rot. Bonds5

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

4-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-4-oxobut-2-enoic acid (PubChem CID 3806680) has the molecular formula C12H19NO5S and a molecular weight of 289.35 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-4-oxobut-2-enoic acid
PubChem CID3806680
Molecular FormulaC12H19NO5S
Molecular Weight289.35 g/mol
Exact Mass289.10
IUPAC Name4-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-4-oxobut-2-enoic acid
SMILESCC(C)CN(C(=O)C=CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H19NO5S/c1-9(2)7-13(11(14)3-4-12(15)16)10-5-6-19(17,18)8-10/h3-4,9-10H,5-8H2,1-2H3,(H,15,16)
InChIKeyNEIWEYFHIQLRDT-UHFFFAOYSA-N
XLogP0.30
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 ≤ 50.30
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-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-4-oxobut-2-enoic acid (CID 3806680) is 4-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-4-oxobut-2-enoic acid is CC(C)CN(C(=O)C=CC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is NEIWEYFHIQLRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5S/c1-9(2)7-13(11(14)3-4-12(15)16)10-5-6-19(17,18)8-10/h3-4,9-10H,5-8H2,1-2H3,(H,15,16).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-4-oxobut-2-enoic acid?
4-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 289.35 g/mol, XLogP of 0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 3806680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).