3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-2,2-dimethylpropanoic acid

C13H26N2O4S — CID 20992308

IUPAC3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-2,2-dimethylpropanoic acid
SMILESCN(C)CCN(CC(C)(C)C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H26N2O4S/c1-13(2,12(16)17)10-15(7-6-14(3)4)11-5-8-20(18,19)9-11/h11H,5-10H2,1-4H3,(H,16,17)
InChIKeyOJTTULJFXAXGHH-UHFFFAOYSA-N
MW306.43 g/mol
LogP0.15
Rot. Bonds7

About 3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-2,2-dimethylpropanoic acid

3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-2,2-dimethylpropanoic acid (PubChem CID 20992308) has the molecular formula C13H26N2O4S and a molecular weight of 306.43 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-2,2-dimethylpropanoic acid
PubChem CID20992308
Molecular FormulaC13H26N2O4S
Molecular Weight306.43 g/mol
Exact Mass306.16
IUPAC Name3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-2,2-dimethylpropanoic acid
SMILESCN(C)CCN(CC(C)(C)C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H26N2O4S/c1-13(2,12(16)17)10-15(7-6-14(3)4)11-5-8-20(18,19)9-11/h11H,5-10H2,1-4H3,(H,16,17)
InChIKeyOJTTULJFXAXGHH-UHFFFAOYSA-N
XLogP0.15
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-2,2-dimethylpropanoic acid (CID 20992308) is 3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-2,2-dimethylpropanoic acid is CN(C)CCN(CC(C)(C)C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-2,2-dimethylpropanoic acid?
The InChIKey is OJTTULJFXAXGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O4S/c1-13(2,12(16)17)10-15(7-6-14(3)4)11-5-8-20(18,19)9-11/h11H,5-10H2,1-4H3,(H,16,17).
What are the key properties of 3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-2,2-dimethylpropanoic acid?
3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-2,2-dimethylpropanoic acid has a molecular weight of 306.43 g/mol, XLogP of 0.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 20992308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).