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

C10H17NO4S — CID 77005829

IUPAC4-[(1,1-dioxothiolan-3-yl)-methylamino]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CN(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H17NO4S/c1-8(5-10(12)13)6-11(2)9-3-4-16(14,15)7-9/h5,9H,3-4,6-7H2,1-2H3,(H,12,13)
InChIKeyPGFLUCWGSRDMPU-UHFFFAOYSA-N
MW247.32 g/mol
LogP0.14
Rot. Bonds4

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

4-[(1,1-dioxothiolan-3-yl)-methylamino]-3-methylbut-2-enoic acid (PubChem CID 77005829) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)-methylamino]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)-methylamino]-3-methylbut-2-enoic acid
PubChem CID77005829
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Name4-[(1,1-dioxothiolan-3-yl)-methylamino]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CN(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H17NO4S/c1-8(5-10(12)13)6-11(2)9-3-4-16(14,15)7-9/h5,9H,3-4,6-7H2,1-2H3,(H,12,13)
InChIKeyPGFLUCWGSRDMPU-UHFFFAOYSA-N
XLogP0.14
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 50.14
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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Related Compounds

(2Z)-3-[N-(1,1-dioxothiolan-3-yl)-N-methylcarbamoyl]prop-2-enoic acid
CID 16448257
(E)-4-((1,1-dioxidotetrahydrothiophen-3-yl)(methyl)amino)-4-oxobut-2-enoic acid
CID 6279540
(Z)-4-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-4-oxobut-2-enoic acid
CID 1864884
(E)-4-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-4-oxobut-2-enoic acid
CID 1864887
(E)-4-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-4-oxobut-2-enoic acid
CID 2006296
(E)-4-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-4-oxobut-2-enoic acid
CID 2026175
4-[Butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-4-oxobut-2-enoic acid
CID 3697332
4-[(1,1-Dioxothiolan-3-yl)-propylamino]-4-oxobut-2-enoic acid
CID 3775761
4-[(1,1-Dioxothiolan-3-yl)-(2-methylpropyl)amino]-4-oxobut-2-enoic acid
CID 3806680
4-[Butyl-(1,1-dioxothiolan-3-yl)amino]-4-oxobut-2-enoic acid
CID 3848802
4-[(1,1-Dioxothiolan-3-yl)-ethylamino]-4-oxobut-2-enoic acid
CID 4526722
4-[(1,1-Dioxothiolan-3-yl)-methylamino]-4-oxobut-2-enoic acid
CID 5131307

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-methylamino]-3-methylbut-2-enoic acid?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-methylamino]-3-methylbut-2-enoic acid (CID 77005829) is 4-[(1,1-dioxothiolan-3-yl)-methylamino]-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)-methylamino]-3-methylbut-2-enoic acid?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)-methylamino]-3-methylbut-2-enoic acid is CC(=CC(=O)O)CN(C)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)-methylamino]-3-methylbut-2-enoic acid?
The InChIKey is PGFLUCWGSRDMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4S/c1-8(5-10(12)13)6-11(2)9-3-4-16(14,15)7-9/h5,9H,3-4,6-7H2,1-2H3,(H,12,13).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)-methylamino]-3-methylbut-2-enoic acid?
4-[(1,1-dioxothiolan-3-yl)-methylamino]-3-methylbut-2-enoic acid has a molecular weight of 247.32 g/mol, XLogP of 0.14, 4 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]-3-methylbut-2-enoic acid is sourced from PubChem (CID 77005829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).