4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]amino]butanoic acid

C11H20N2O5S — CID 43473585

IUPAC4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]amino]butanoic acid
SMILESCN(C(=O)CNCCCC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H20N2O5S/c1-13(9-4-6-19(17,18)8-9)10(14)7-12-5-2-3-11(15)16/h9,12H,2-8H2,1H3,(H,15,16)
InChIKeyTVYLVQKLCVKPSG-UHFFFAOYSA-N
MW292.36 g/mol
LogP-0.91
Rot. Bonds7

About 4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]amino]butanoic acid

4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]amino]butanoic acid (PubChem CID 43473585) has the molecular formula C11H20N2O5S and a molecular weight of 292.36 g/mol. Its IUPAC name is 4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]amino]butanoic acid
PubChem CID43473585
Molecular FormulaC11H20N2O5S
Molecular Weight292.36 g/mol
Exact Mass292.11
IUPAC Name4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]amino]butanoic acid
SMILESCN(C(=O)CNCCCC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H20N2O5S/c1-13(9-4-6-19(17,18)8-9)10(14)7-12-5-2-3-11(15)16/h9,12H,2-8H2,1H3,(H,15,16)
InChIKeyTVYLVQKLCVKPSG-UHFFFAOYSA-N
XLogP-0.91
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]amino]butanoic acid with MolForge

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Related Compounds

Ala-Met(O)
CID 91746310
Met-Met(O)
CID 91746317
(2S)-2-amino-4-[3-(carboxymethylamino)-3-oxopropyl]sulfonylbutanoic acid
CID 44343221
(3S)-3-amino-4-[[(1R)-1-carboxy-2-methylsulfonylethyl]amino]-4-oxobutanoic acid
CID 22795535
(3S)-3-amino-4-[[(2R)-1-[(2-methylthiolan-3-yl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 22822799
(2S)-2-[ethyl(pyrrolidine-2-carbonyl)amino]-4-methylsulfonylbutanoic acid
CID 67631572
(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide
CID 68508171
5-[(2R)-3-amino-3-oxo-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propyl]sulfonylpentanoic acid
CID 68723197
5-[(2S)-3-amino-3-oxo-2-[[(2R)-pyrrolidine-2-carbonyl]amino]propyl]sulfonylpentanoic acid
CID 68723198
5-[3-Amino-3-oxo-2-(pyrrolidine-2-carbonylamino)propyl]sulfonylpentanoic acid
CID 68723204
3-[3-Methyl-2-[2-(methylamino)propanoylamino]butanoyl]-1,1-dioxo-1,3-thiazolidine-4-carboxylic acid
CID 68762828
(2S)-2-amino-4-(3-methylsulfonylpropanoylamino)butanoic acid
CID 87359353

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]amino]butanoic acid (CID 43473585) is 4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]amino]butanoic acid is CN(C(=O)CNCCCC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]amino]butanoic acid?
The InChIKey is TVYLVQKLCVKPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O5S/c1-13(9-4-6-19(17,18)8-9)10(14)7-12-5-2-3-11(15)16/h9,12H,2-8H2,1H3,(H,15,16).
What are the key properties of 4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]amino]butanoic acid?
4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]amino]butanoic acid has a molecular weight of 292.36 g/mol, XLogP of -0.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]amino]butanoic acid is sourced from PubChem (CID 43473585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).