3-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-ethylamino]propanoic acid

C11H20N2O5S — CID 61204866

IUPAC3-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H20N2O5S/c1-3-13(6-4-10(14)15)11(16)12(2)9-5-7-19(17,18)8-9/h9H,3-8H2,1-2H3,(H,14,15)
InChIKeyFOMSWSUJAXSLDW-UHFFFAOYSA-N
MW292.36 g/mol
LogP0.02
Rot. Bonds5

About 3-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-ethylamino]propanoic acid

3-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-ethylamino]propanoic acid (PubChem CID 61204866) has the molecular formula C11H20N2O5S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-ethylamino]propanoic acid
PubChem CID61204866
Molecular FormulaC11H20N2O5S
Molecular Weight292.36 g/mol
Exact Mass292.11
IUPAC Name3-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H20N2O5S/c1-3-13(6-4-10(14)15)11(16)12(2)9-5-7-19(17,18)8-9/h9H,3-8H2,1-2H3,(H,14,15)
InChIKeyFOMSWSUJAXSLDW-UHFFFAOYSA-N
XLogP0.02
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[cyclopentyl(methyl)carbamoyl]-ethylamino]propanoic acid
CID 61194349
3-[ethyl-[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]propanoic acid
CID 61191817
3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
CID 18801610
1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea
CID 108989373
3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]propanoic acid
CID 22686856
1-[(3R)-1,1-dioxothiolan-3-yl]-1,3,3-trimethylurea
CID 7282876
3-[(1,1-dioxothiolan-3-yl)carbamoyl-ethylamino]propanoic acid
CID 61183235
3-[ethyl-[methyl-(1-methylpiperidin-3-yl)carbamoyl]amino]propanoic acid
CID 62547194
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
1-(1,1-dioxothiolan-3-yl)-1,3,3-triethylurea
CID 108989786
5-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-5-oxopentanoic acid
CID 43648968
2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]acetic acid
CID 43649063

Frequently Asked Questions

What is the IUPAC name of 3-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-ethylamino]propanoic acid (CID 61204866) is 3-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-ethylamino]propanoic acid?
The InChIKey is FOMSWSUJAXSLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O5S/c1-3-13(6-4-10(14)15)11(16)12(2)9-5-7-19(17,18)8-9/h9H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 3-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-ethylamino]propanoic acid?
3-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-ethylamino]propanoic acid has a molecular weight of 292.36 g/mol, XLogP of 0.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-ethylamino]propanoic acid is sourced from PubChem (CID 61204866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).