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

C9H13NO5S — CID 5131307

IUPAC4-[(1,1-dioxothiolan-3-yl)-methylamino]-4-oxobut-2-enoic acid
SMILESCN(C(=O)C=CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H13NO5S/c1-10(8(11)2-3-9(12)13)7-4-5-16(14,15)6-7/h2-3,7H,4-6H2,1H3,(H,12,13)
InChIKeyRTPGEMIHAYORPM-UHFFFAOYSA-N
MW247.27 g/mol
LogP-0.73
Rot. Bonds3

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

4-[(1,1-dioxothiolan-3-yl)-methylamino]-4-oxobut-2-enoic acid (PubChem CID 5131307) has the molecular formula C9H13NO5S and a molecular weight of 247.27 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)-methylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)-methylamino]-4-oxobut-2-enoic acid
PubChem CID5131307
Molecular FormulaC9H13NO5S
Molecular Weight247.27 g/mol
Exact Mass247.05
IUPAC Name4-[(1,1-dioxothiolan-3-yl)-methylamino]-4-oxobut-2-enoic acid
SMILESCN(C(=O)C=CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H13NO5S/c1-10(8(11)2-3-9(12)13)7-4-5-16(14,15)6-7/h2-3,7H,4-6H2,1H3,(H,12,13)
InChIKeyRTPGEMIHAYORPM-UHFFFAOYSA-N
XLogP-0.73
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 5-0.73
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)-methylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-methylamino]-4-oxobut-2-enoic acid (CID 5131307) is 4-[(1,1-dioxothiolan-3-yl)-methylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)-methylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)-methylamino]-4-oxobut-2-enoic acid is CN(C(=O)C=CC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)-methylamino]-4-oxobut-2-enoic acid?
The InChIKey is RTPGEMIHAYORPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5S/c1-10(8(11)2-3-9(12)13)7-4-5-16(14,15)6-7/h2-3,7H,4-6H2,1H3,(H,12,13).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)-methylamino]-4-oxobut-2-enoic acid?
4-[(1,1-dioxothiolan-3-yl)-methylamino]-4-oxobut-2-enoic acid has a molecular weight of 247.27 g/mol, XLogP of -0.73, 3 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)-methylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 5131307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).