2-[(1,1-dioxothiolan-3-yl)amino]butanoic acid

C8H15NO4S — CID 2772248

IUPAC2-[(1,1-dioxothiolan-3-yl)amino]butanoic acid
SMILESCCC(NC1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C8H15NO4S/c1-2-7(8(10)11)9-6-3-4-14(12,13)5-6/h6-7,9H,2-5H2,1H3,(H,10,11)
InChIKeySMVDAGFJQFGLJZ-UHFFFAOYSA-N
MW221.28 g/mol
LogP-0.37
Rot. Bonds4

About 2-[(1,1-dioxothiolan-3-yl)amino]butanoic acid

2-[(1,1-dioxothiolan-3-yl)amino]butanoic acid (PubChem CID 2772248) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)amino]butanoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)amino]butanoic acid
PubChem CID2772248
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name2-[(1,1-dioxothiolan-3-yl)amino]butanoic acid
SMILESCCC(NC1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C8H15NO4S/c1-2-7(8(10)11)9-6-3-4-14(12,13)5-6/h6-7,9H,2-5H2,1H3,(H,10,11)
InChIKeySMVDAGFJQFGLJZ-UHFFFAOYSA-N
XLogP-0.37
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 ≤ 5-0.37
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-3-yl)amino]butanoic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)amino]butanoic acid (CID 2772248) is 2-[(1,1-dioxothiolan-3-yl)amino]butanoic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)amino]butanoic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)amino]butanoic acid is CCC(NC1CCS(=O)(=O)C1)C(=O)O.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)amino]butanoic acid?
The InChIKey is SMVDAGFJQFGLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-2-7(8(10)11)9-6-3-4-14(12,13)5-6/h6-7,9H,2-5H2,1H3,(H,10,11).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)amino]butanoic acid?
2-[(1,1-dioxothiolan-3-yl)amino]butanoic acid has a molecular weight of 221.28 g/mol, XLogP of -0.37, 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-3-yl)amino]butanoic acid is sourced from PubChem (CID 2772248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).