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

C11H19NO4S — CID 77101199

IUPAC4-[(1,1-dioxothiolan-3-yl)-methylamino]-2-ethylbut-2-enoic acid
SMILESCCC(=CCN(C)C1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C11H19NO4S/c1-3-9(11(13)14)4-6-12(2)10-5-7-17(15,16)8-10/h4,10H,3,5-8H2,1-2H3,(H,13,14)
InChIKeyFWXHVJDILDZYOC-UHFFFAOYSA-N
MW261.34 g/mol
LogP0.53
Rot. Bonds5

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

4-[(1,1-dioxothiolan-3-yl)-methylamino]-2-ethylbut-2-enoic acid (PubChem CID 77101199) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)-methylamino]-2-ethylbut-2-enoic acid
PubChem CID77101199
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name4-[(1,1-dioxothiolan-3-yl)-methylamino]-2-ethylbut-2-enoic acid
SMILESCCC(=CCN(C)C1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C11H19NO4S/c1-3-9(11(13)14)4-6-12(2)10-5-7-17(15,16)8-10/h4,10H,3,5-8H2,1-2H3,(H,13,14)
InChIKeyFWXHVJDILDZYOC-UHFFFAOYSA-N
XLogP0.53
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 50.53
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]-2-ethylbut-2-enoic acid?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2-ethylbut-2-enoic acid (CID 77101199) is 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2-ethylbut-2-enoic acid is CCC(=CCN(C)C1CCS(=O)(=O)C1)C(=O)O.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2-ethylbut-2-enoic acid?
The InChIKey is FWXHVJDILDZYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4S/c1-3-9(11(13)14)4-6-12(2)10-5-7-17(15,16)8-10/h4,10H,3,5-8H2,1-2H3,(H,13,14).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2-ethylbut-2-enoic acid?
4-[(1,1-dioxothiolan-3-yl)-methylamino]-2-ethylbut-2-enoic acid has a molecular weight of 261.34 g/mol, XLogP of 0.53, 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)-methylamino]-2-ethylbut-2-enoic acid is sourced from PubChem (CID 77101199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).