2-[(1,1-dioxothiolan-2-yl)amino]butanoic acid

C8H15NO4S — CID 172709675

IUPAC2-[(1,1-dioxothiolan-2-yl)amino]butanoic acid
SMILESCCC(NC1CCCS1(=O)=O)C(=O)O
InChIInChI=1S/C8H15NO4S/c1-2-6(8(10)11)9-7-4-3-5-14(7,12)13/h6-7,9H,2-5H2,1H3,(H,10,11)
InChIKeyFBPJGERKUKQBOE-UHFFFAOYSA-N
MW221.28 g/mol
LogP-0.03
Rot. Bonds4

About 2-[(1,1-dioxothiolan-2-yl)amino]butanoic acid

2-[(1,1-dioxothiolan-2-yl)amino]butanoic acid (PubChem CID 172709675) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-2-yl)amino]butanoic acid
PubChem CID172709675
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name2-[(1,1-dioxothiolan-2-yl)amino]butanoic acid
SMILESCCC(NC1CCCS1(=O)=O)C(=O)O
InChIInChI=1S/C8H15NO4S/c1-2-6(8(10)11)9-7-4-3-5-14(7,12)13/h6-7,9H,2-5H2,1H3,(H,10,11)
InChIKeyFBPJGERKUKQBOE-UHFFFAOYSA-N
XLogP-0.03
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-2-yl)amino]butanoic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-2-yl)amino]butanoic acid (CID 172709675) is 2-[(1,1-dioxothiolan-2-yl)amino]butanoic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-2-yl)amino]butanoic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-2-yl)amino]butanoic acid is CCC(NC1CCCS1(=O)=O)C(=O)O.
What is the InChIKey of 2-[(1,1-dioxothiolan-2-yl)amino]butanoic acid?
The InChIKey is FBPJGERKUKQBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-2-6(8(10)11)9-7-4-3-5-14(7,12)13/h6-7,9H,2-5H2,1H3,(H,10,11).
What are the key properties of 2-[(1,1-dioxothiolan-2-yl)amino]butanoic acid?
2-[(1,1-dioxothiolan-2-yl)amino]butanoic acid has a molecular weight of 221.28 g/mol, XLogP of -0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-2-yl)amino]butanoic acid is sourced from PubChem (CID 172709675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).