4-[(1,1-dioxothiolan-3-yl)-ethylamino]butanoic acid

C10H19NO4S — CID 20993217

IUPAC4-[(1,1-dioxothiolan-3-yl)-ethylamino]butanoic acid
SMILESCCN(CCCC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H19NO4S/c1-2-11(6-3-4-10(12)13)9-5-7-16(14,15)8-9/h9H,2-8H2,1H3,(H,12,13)
InChIKeyORWSMVLNRLLXIM-UHFFFAOYSA-N
MW249.33 g/mol
LogP0.36
Rot. Bonds6

About 4-[(1,1-dioxothiolan-3-yl)-ethylamino]butanoic acid

4-[(1,1-dioxothiolan-3-yl)-ethylamino]butanoic acid (PubChem CID 20993217) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)-ethylamino]butanoic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)-ethylamino]butanoic acid
PubChem CID20993217
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name4-[(1,1-dioxothiolan-3-yl)-ethylamino]butanoic acid
SMILESCCN(CCCC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H19NO4S/c1-2-11(6-3-4-10(12)13)9-5-7-16(14,15)8-9/h9H,2-8H2,1H3,(H,12,13)
InChIKeyORWSMVLNRLLXIM-UHFFFAOYSA-N
XLogP0.36
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,1-Dioxidotetrahydro-3-thienyl)-4-piperidinecarboxylic acid
CID 16226756
4-[(1,1-Dioxothiolan-3-yl)amino]butanoic acid
CID 3098776
3-[4-(Dimethylamino)pentan-2-ylsulfonyl]-2-methylbutanoic acid
CID 21348289
3-((3-Carboxypropyl)dimethylammonio)propane-1-sulfonate
CID 56969966
2-[3-Carboxypropyl(dimethyl)azaniumyl]ethanesulfonate
CID 140741616
4-[(1,1-Dioxothiolan-3-yl)-propylamino]-4-oxobutanoic acid
CID 3695198
3-Carboxypropyl-(1,1-dioxothiolan-3-yl)azanium
CID 3817131
4-[[(3S)-1,1-dioxothiolan-3-yl]amino]butanoic acid
CID 7058945
4-[[(3R)-1,1-dioxothiolan-3-yl]amino]butanoic acid
CID 7058947
1-[(3R)-1,1-dioxothiolan-3-yl]piperidine-4-carboxylic acid
CID 7130989
1-[(3S)-1,1-dioxothiolan-3-yl]piperidine-4-carboxylic acid
CID 7130991
N-(1,1-Dioxidotetrahydro-3-thienyl)-N-methyl-beta-alanine
CID 18801610

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-ethylamino]butanoic acid?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-ethylamino]butanoic acid (CID 20993217) is 4-[(1,1-dioxothiolan-3-yl)-ethylamino]butanoic acid.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)-ethylamino]butanoic acid?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)-ethylamino]butanoic acid is CCN(CCCC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)-ethylamino]butanoic acid?
The InChIKey is ORWSMVLNRLLXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-2-11(6-3-4-10(12)13)9-5-7-16(14,15)8-9/h9H,2-8H2,1H3,(H,12,13).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)-ethylamino]butanoic acid?
4-[(1,1-dioxothiolan-3-yl)-ethylamino]butanoic acid has a molecular weight of 249.33 g/mol, XLogP of 0.36, 6 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)-ethylamino]butanoic acid is sourced from PubChem (CID 20993217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).