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

C10H17NO5S — CID 43399751

IUPAC4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobutanoic acid
SMILESCCN(C(=O)CCC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H17NO5S/c1-2-11(9(12)3-4-10(13)14)8-5-6-17(15,16)7-8/h8H,2-7H2,1H3,(H,13,14)
InChIKeyJXNRGIRZUCXIJC-UHFFFAOYSA-N
MW263.31 g/mol
LogP-0.11
Rot. Bonds5

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

4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobutanoic acid (PubChem CID 43399751) has the molecular formula C10H17NO5S and a molecular weight of 263.31 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobutanoic acid
PubChem CID43399751
Molecular FormulaC10H17NO5S
Molecular Weight263.31 g/mol
Exact Mass263.08
IUPAC Name4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobutanoic acid
SMILESCCN(C(=O)CCC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H17NO5S/c1-2-11(9(12)3-4-10(13)14)8-5-6-17(15,16)7-8/h8H,2-7H2,1H3,(H,13,14)
InChIKeyJXNRGIRZUCXIJC-UHFFFAOYSA-N
XLogP-0.11
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,1-Dioxo-1lambda6-thiolan-3-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 20117291
methyl (3S)-4-[2,2-dimethylpropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-4-oxo-3-sulfanylbutanoate
CID 178183846
2-(2,2,3-Trimethyl-1,4-dioxo-1,3-thiazolidin-5-yl)acetic acid
CID 59555011
2-(2,2,3-Trimethyl-1,1,4-trioxo-1,3-thiazolidin-5-yl)acetic acid
CID 59555250
4-(Dimethylamino)-2-(3-methylbutylsulfonylmethyl)-4-oxobutanoic acid
CID 90883716
Methyl 3-[[1-(1-methylethyl)-2-oxo-3-pyrrolidinyl]sulfonyl]propanoate
CID 137380077
4-[(1,1-Dioxothiolan-3-yl)-propylamino]-4-oxobutanoic acid
CID 3695198
2-(2,5-Dioxopyrrolidin-1-yl)-4-(methanesulfonyl)butanoic acid
CID 18071761
4-[2-(Dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]butanoic acid
CID 20984123
4-[(1,1-Dioxothiolan-3-yl)-(3-methoxypropyl)amino]butanoic acid
CID 20984717
4-[(1,1-Dioxothiolan-3-yl)-methylamino]butanoic acid
CID 20986231
4-[(1,1-Dioxothiolan-3-yl)-ethylamino]butanoic acid
CID 20993217

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobutanoic acid (CID 43399751) is 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobutanoic acid is CCN(C(=O)CCC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobutanoic acid?
The InChIKey is JXNRGIRZUCXIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO5S/c1-2-11(9(12)3-4-10(13)14)8-5-6-17(15,16)7-8/h8H,2-7H2,1H3,(H,13,14).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobutanoic acid?
4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobutanoic acid has a molecular weight of 263.31 g/mol, XLogP of -0.11, 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)-ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 43399751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).