3-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethylpropanoic acid

C10H19NO4S — CID 20986958

IUPAC3-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethylpropanoic acid
SMILESCN(CC(C)(C)C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H19NO4S/c1-10(2,9(12)13)7-11(3)8-4-5-16(14,15)6-8/h8H,4-7H2,1-3H3,(H,12,13)
InChIKeyJCQZLGRUSLJHGP-UHFFFAOYSA-N
MW249.33 g/mol
LogP0.22
Rot. Bonds4

About 3-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethylpropanoic acid

3-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethylpropanoic acid (PubChem CID 20986958) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethylpropanoic acid
PubChem CID20986958
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name3-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethylpropanoic acid
SMILESCN(CC(C)(C)C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H19NO4S/c1-10(2,9(12)13)7-11(3)8-4-5-16(14,15)6-8/h8H,4-7H2,1-3H3,(H,12,13)
InChIKeyJCQZLGRUSLJHGP-UHFFFAOYSA-N
XLogP0.22
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethylpropanoic acid (CID 20986958) is 3-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethylpropanoic acid is CN(CC(C)(C)C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethylpropanoic acid?
The InChIKey is JCQZLGRUSLJHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-10(2,9(12)13)7-11(3)8-4-5-16(14,15)6-8/h8H,4-7H2,1-3H3,(H,12,13).
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethylpropanoic acid?
3-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethylpropanoic acid has a molecular weight of 249.33 g/mol, XLogP of 0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 20986958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).