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

C9H16N2O5S — CID 3818170

IUPAC4-[(1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C9H16N2O5S/c12-8(13)2-1-4-10-9(14)11-7-3-5-17(15,16)6-7/h7H,1-6H2,(H,12,13)(H2,10,11,14)
InChIKeyKTAOWRFTLMSLJW-UHFFFAOYSA-N
MW264.30 g/mol
LogP-0.66
Rot. Bonds5

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

4-[(1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid (PubChem CID 3818170) has the molecular formula C9H16N2O5S and a molecular weight of 264.30 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid
PubChem CID3818170
Molecular FormulaC9H16N2O5S
Molecular Weight264.30 g/mol
Exact Mass264.08
IUPAC Name4-[(1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C9H16N2O5S/c12-8(13)2-1-4-10-9(14)11-7-3-5-17(15,16)6-7/h7H,1-6H2,(H,12,13)(H2,10,11,14)
InChIKeyKTAOWRFTLMSLJW-UHFFFAOYSA-N
XLogP-0.66
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 5-0.66
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-[(1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid (CID 3818170) is 4-[(1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid is O=C(O)CCCNC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid?
The InChIKey is KTAOWRFTLMSLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O5S/c12-8(13)2-1-4-10-9(14)11-7-3-5-17(15,16)6-7/h7H,1-6H2,(H,12,13)(H2,10,11,14).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid?
4-[(1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid has a molecular weight of 264.30 g/mol, XLogP of -0.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolan-3-yl)carbamoylamino]butanoic acid is sourced from PubChem (CID 3818170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).