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

C10H18N2O5S — CID 43329733

IUPAC4-[(1,1-dioxothiolan-3-yl)carbamoyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C10H18N2O5S/c1-12(5-2-3-9(13)14)10(15)11-8-4-6-18(16,17)7-8/h8H,2-7H2,1H3,(H,11,15)(H,13,14)
InChIKeyHUASBWJTJGDDBA-UHFFFAOYSA-N
MW278.33 g/mol
LogP-0.32
Rot. Bonds5

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

4-[(1,1-dioxothiolan-3-yl)carbamoyl-methylamino]butanoic acid (PubChem CID 43329733) has the molecular formula C10H18N2O5S and a molecular weight of 278.33 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)carbamoyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)carbamoyl-methylamino]butanoic acid
PubChem CID43329733
Molecular FormulaC10H18N2O5S
Molecular Weight278.33 g/mol
Exact Mass278.09
IUPAC Name4-[(1,1-dioxothiolan-3-yl)carbamoyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C10H18N2O5S/c1-12(5-2-3-9(13)14)10(15)11-8-4-6-18(16,17)7-8/h8H,2-7H2,1H3,(H,11,15)(H,13,14)
InChIKeyHUASBWJTJGDDBA-UHFFFAOYSA-N
XLogP-0.32
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2R)-1-methylsulfanylpropan-2-yl]carbamoylamino]butanoic acid
CID 156102571
4-[(1,1-Dioxothiolan-3-yl)carbamothioylamino]butanoic acid
CID 3787474
4-[(1,1-Dioxothiolan-3-yl)carbamoylamino]butanoic acid
CID 3818170
4-[(3-Methyl-1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid
CID 5182633
(2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanoic acid
CID 28508726
(2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanoic acid
CID 28508731
3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]propanoic acid
CID 28510647
3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]propanoic acid
CID 28510653
1-[(1,1-Dioxothiolan-3-yl)carbamoyl]piperidine-4-carboxylic acid
CID 43135731
2-(Ethylcarbamoylamino)-4-methylsulfonylbutanoic acid
CID 43164845
4-Methylsulfonyl-2-(propan-2-ylcarbamoylamino)butanoic acid
CID 43208682
4-[(1,1-Dioxothiolan-3-yl)carbamoylamino]-4-oxobutanoic acid
CID 43209424

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-3-yl)carbamoyl-methylamino]butanoic acid?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)carbamoyl-methylamino]butanoic acid (CID 43329733) is 4-[(1,1-dioxothiolan-3-yl)carbamoyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)carbamoyl-methylamino]butanoic acid?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)carbamoyl-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)carbamoyl-methylamino]butanoic acid?
The InChIKey is HUASBWJTJGDDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O5S/c1-12(5-2-3-9(13)14)10(15)11-8-4-6-18(16,17)7-8/h8H,2-7H2,1H3,(H,11,15)(H,13,14).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)carbamoyl-methylamino]butanoic acid?
4-[(1,1-dioxothiolan-3-yl)carbamoyl-methylamino]butanoic acid has a molecular weight of 278.33 g/mol, XLogP of -0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolan-3-yl)carbamoyl-methylamino]butanoic acid is sourced from PubChem (CID 43329733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).