5-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-5-oxopentanoic acid

C11H18N2O6S — CID 43648968

IUPAC5-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-5-oxopentanoic acid
SMILESCN(C(=O)NC(=O)CCCC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H18N2O6S/c1-13(8-5-6-20(18,19)7-8)11(17)12-9(14)3-2-4-10(15)16/h8H,2-7H2,1H3,(H,15,16)(H,12,14,17)
InChIKeyZMURIYJVHDGYDK-UHFFFAOYSA-N
MW306.34 g/mol
LogP-0.40
Rot. Bonds5

About 5-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-5-oxopentanoic acid

5-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-5-oxopentanoic acid (PubChem CID 43648968) has the molecular formula C11H18N2O6S and a molecular weight of 306.34 g/mol. Its IUPAC name is 5-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-5-oxopentanoic acid
PubChem CID43648968
Molecular FormulaC11H18N2O6S
Molecular Weight306.34 g/mol
Exact Mass306.09
IUPAC Name5-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-5-oxopentanoic acid
SMILESCN(C(=O)NC(=O)CCCC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H18N2O6S/c1-13(8-5-6-20(18,19)7-8)11(17)12-9(14)3-2-4-10(15)16/h8H,2-7H2,1H3,(H,15,16)(H,12,14,17)
InChIKeyZMURIYJVHDGYDK-UHFFFAOYSA-N
XLogP-0.40
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
CID 18801610
6-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-6-oxohexanoic acid
CID 43447313
2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]acetic acid
CID 43649063
6-[[methyl(oxolan-3-yl)carbamoyl]amino]-6-oxohexanoic acid
CID 82740104
3-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-ethylamino]propanoic acid
CID 61204866
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
5-[(1,1-dioxothiolan-3-yl)-ethylamino]-5-oxopentanoic acid
CID 43399752
1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylprop-1-enyl)urea
CID 108909960
3-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]sulfanylpropanoic acid
CID 43238044
2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-2-methylpropanoic acid
CID 61265369
3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]propanoic acid
CID 22686856
1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea
CID 108989373

Frequently Asked Questions

What is the IUPAC name of 5-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-5-oxopentanoic acid (CID 43648968) is 5-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-5-oxopentanoic acid is CN(C(=O)NC(=O)CCCC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 5-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-5-oxopentanoic acid?
The InChIKey is ZMURIYJVHDGYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O6S/c1-13(8-5-6-20(18,19)7-8)11(17)12-9(14)3-2-4-10(15)16/h8H,2-7H2,1H3,(H,15,16)(H,12,14,17).
What are the key properties of 5-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-5-oxopentanoic acid?
5-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-5-oxopentanoic acid has a molecular weight of 306.34 g/mol, XLogP of -0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 43648968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).