4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid

C10H18N2O5S — CID 5182633

IUPAC4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid
SMILESCC1(NC(=O)NCCCC(=O)O)CCS(=O)(=O)C1
InChIInChI=1S/C10H18N2O5S/c1-10(4-6-18(16,17)7-10)12-9(15)11-5-2-3-8(13)14/h2-7H2,1H3,(H,13,14)(H2,11,12,15)
InChIKeyUNEPNDWUUIWPDZ-UHFFFAOYSA-N
MW278.33 g/mol
LogP-0.27
Rot. Bonds5

About 4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid

4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid (PubChem CID 5182633) has the molecular formula C10H18N2O5S and a molecular weight of 278.33 g/mol. Its IUPAC name is 4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid
PubChem CID5182633
Molecular FormulaC10H18N2O5S
Molecular Weight278.33 g/mol
Exact Mass278.09
IUPAC Name4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid
SMILESCC1(NC(=O)NCCCC(=O)O)CCS(=O)(=O)C1
InChIInChI=1S/C10H18N2O5S/c1-10(4-6-18(16,17)7-10)12-9(15)11-5-2-3-8(13)14/h2-7H2,1H3,(H,13,14)(H2,11,12,15)
InChIKeyUNEPNDWUUIWPDZ-UHFFFAOYSA-N
XLogP-0.27
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid?
The IUPAC name of 4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid (CID 5182633) is 4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid?
The canonical SMILES for 4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid is CC1(NC(=O)NCCCC(=O)O)CCS(=O)(=O)C1.
What is the InChIKey of 4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid?
The InChIKey is UNEPNDWUUIWPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O5S/c1-10(4-6-18(16,17)7-10)12-9(15)11-5-2-3-8(13)14/h2-7H2,1H3,(H,13,14)(H2,11,12,15).
What are the key properties of 4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid?
4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid has a molecular weight of 278.33 g/mol, XLogP of -0.27, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid is sourced from PubChem (CID 5182633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).