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

C8H15NO4S — CID 61057550

IUPAC3-[(1,1-dioxothiolan-3-yl)methylamino]propanoic acid
SMILESO=C(O)CCNCC1CCS(=O)(=O)C1
InChIInChI=1S/C8H15NO4S/c10-8(11)1-3-9-5-7-2-4-14(12,13)6-7/h7,9H,1-6H2,(H,10,11)
InChIKeyVFOGYQVGZPNIOC-UHFFFAOYSA-N
MW221.28 g/mol
LogP-0.51
Rot. Bonds5

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

3-[(1,1-dioxothiolan-3-yl)methylamino]propanoic acid (PubChem CID 61057550) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)methylamino]propanoic acid
PubChem CID61057550
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name3-[(1,1-dioxothiolan-3-yl)methylamino]propanoic acid
SMILESO=C(O)CCNCC1CCS(=O)(=O)C1
InChIInChI=1S/C8H15NO4S/c10-8(11)1-3-9-5-7-2-4-14(12,13)6-7/h7,9H,1-6H2,(H,10,11)
InChIKeyVFOGYQVGZPNIOC-UHFFFAOYSA-N
XLogP-0.51
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
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 3-[(1,1-dioxothiolan-3-yl)methylamino]propanoic acid?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)methylamino]propanoic acid (CID 61057550) is 3-[(1,1-dioxothiolan-3-yl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)methylamino]propanoic acid?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)methylamino]propanoic acid is O=C(O)CCNCC1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)methylamino]propanoic acid?
The InChIKey is VFOGYQVGZPNIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c10-8(11)1-3-9-5-7-2-4-14(12,13)6-7/h7,9H,1-6H2,(H,10,11).
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)methylamino]propanoic acid?
3-[(1,1-dioxothiolan-3-yl)methylamino]propanoic acid has a molecular weight of 221.28 g/mol, XLogP of -0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-3-yl)methylamino]propanoic acid is sourced from PubChem (CID 61057550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).