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

C8H15NO4S — CID 43538367

IUPAC3-[(1,1-dioxothiolan-3-yl)amino]-2-methylpropanoic acid
SMILESCC(CNC1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C8H15NO4S/c1-6(8(10)11)4-9-7-2-3-14(12,13)5-7/h6-7,9H,2-5H2,1H3,(H,10,11)
InChIKeyUMIONDMTZQMKJM-UHFFFAOYSA-N
MW221.28 g/mol
LogP-0.52
Rot. Bonds4

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

3-[(1,1-dioxothiolan-3-yl)amino]-2-methylpropanoic acid (PubChem CID 43538367) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)amino]-2-methylpropanoic acid
PubChem CID43538367
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name3-[(1,1-dioxothiolan-3-yl)amino]-2-methylpropanoic acid
SMILESCC(CNC1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C8H15NO4S/c1-6(8(10)11)4-9-7-2-3-14(12,13)5-7/h6-7,9H,2-5H2,1H3,(H,10,11)
InChIKeyUMIONDMTZQMKJM-UHFFFAOYSA-N
XLogP-0.52
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 ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-3-yl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)amino]-2-methylpropanoic acid (CID 43538367) is 3-[(1,1-dioxothiolan-3-yl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)amino]-2-methylpropanoic acid is CC(CNC1CCS(=O)(=O)C1)C(=O)O.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)amino]-2-methylpropanoic acid?
The InChIKey is UMIONDMTZQMKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-6(8(10)11)4-9-7-2-3-14(12,13)5-7/h6-7,9H,2-5H2,1H3,(H,10,11).
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)amino]-2-methylpropanoic acid?
3-[(1,1-dioxothiolan-3-yl)amino]-2-methylpropanoic acid has a molecular weight of 221.28 g/mol, XLogP of -0.52, 4 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)amino]-2-methylpropanoic acid is sourced from PubChem (CID 43538367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).