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

C11H22N2O4S — CID 22680620

IUPAC2-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]propanoic acid
SMILESCC(C(=O)O)N(CCN(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H22N2O4S/c1-9(11(14)15)13(6-5-12(2)3)10-4-7-18(16,17)8-10/h9-10H,4-8H2,1-3H3,(H,14,15)
InChIKeyOQFFXXCXEPTIIV-UHFFFAOYSA-N
MW278.37 g/mol
LogP-0.49
Rot. Bonds6

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

2-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]propanoic acid (PubChem CID 22680620) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]propanoic acid
PubChem CID22680620
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Name2-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]propanoic acid
SMILESCC(C(=O)O)N(CCN(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H22N2O4S/c1-9(11(14)15)13(6-5-12(2)3)10-4-7-18(16,17)8-10/h9-10H,4-8H2,1-3H3,(H,14,15)
InChIKeyOQFFXXCXEPTIIV-UHFFFAOYSA-N
XLogP-0.49
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-ethylamino]propanoic acid
CID 20986140
2-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
CID 20985922
3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]propanoic acid
CID 22686856
3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpropanoic acid
CID 43648891
2-[(1,1-dioxothiolan-3-yl)-[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]acetic acid
CID 60839549
3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
CID 18801610
N-(1,1-dioxothiolan-3-yl)-N,3-dimethylbutanamide
CID 3450541
2-[cyclopropyl(propyl)amino]propanoic acid
CID 43270597
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 78971907
1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea
CID 108989373
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
2-[(1,1-dioxothiolan-3-yl)-ethylsulfamoyl]propanoic acid
CID 61454198

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]propanoic acid?
The IUPAC name of 2-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]propanoic acid (CID 22680620) is 2-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]propanoic acid.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]propanoic acid?
The canonical SMILES for 2-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]propanoic acid is CC(C(=O)O)N(CCN(C)C)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]propanoic acid?
The InChIKey is OQFFXXCXEPTIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4S/c1-9(11(14)15)13(6-5-12(2)3)10-4-7-18(16,17)8-10/h9-10H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 2-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]propanoic acid?
2-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]propanoic acid has a molecular weight of 278.37 g/mol, XLogP of -0.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]propanoic acid is sourced from PubChem (CID 22680620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).