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

C11H22N2O4S — CID 22686856

IUPAC3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]propanoic acid
SMILESCN(C)CCN(CCC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H22N2O4S/c1-12(2)6-7-13(5-3-11(14)15)10-4-8-18(16,17)9-10/h10H,3-9H2,1-2H3,(H,14,15)
InChIKeyDIEDNQMLCRZGDC-UHFFFAOYSA-N
MW278.37 g/mol
LogP-0.49
Rot. Bonds7

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

3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]propanoic acid (PubChem CID 22686856) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]propanoic acid
PubChem CID22686856
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Name3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]propanoic acid
SMILESCN(C)CCN(CCC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H22N2O4S/c1-12(2)6-7-13(5-3-11(14)15)10-4-8-18(16,17)9-10/h10H,3-9H2,1-2H3,(H,14,15)
InChIKeyDIEDNQMLCRZGDC-UHFFFAOYSA-N
XLogP-0.49
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
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

3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
CID 18801610
3-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]-ethylamino]propanoic acid
CID 61204866
2-[(1,1-dioxothiolan-3-yl)-(3-methylbut-3-enyl)amino]acetic acid
CID 114473118
2-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]propanoic acid
CID 22680620
2-[cyclobutylmethyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65459687
5-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-5-oxopentanoic acid
CID 43648968
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]acetic acid
CID 43649063
2-[(1,1-dioxothiolan-3-yl)-[2-(ethylamino)-2-oxoethyl]amino]acetic acid
CID 60838538
2-[(1,1-dioxothiolan-3-yl)-heptylamino]acetic acid
CID 60840580
3-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]sulfanylpropanoic acid
CID 43238044
3-(N-(1,1-dioxothiolan-3-yl)anilino)propanoic acid
CID 60838391

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]propanoic acid?
The IUPAC name of 3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]propanoic acid (CID 22686856) is 3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]propanoic acid.
What is the SMILES notation for 3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]propanoic acid?
The canonical SMILES for 3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]propanoic acid is CN(C)CCN(CCC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]propanoic acid?
The InChIKey is DIEDNQMLCRZGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4S/c1-12(2)6-7-13(5-3-11(14)15)10-4-8-18(16,17)9-10/h10H,3-9H2,1-2H3,(H,14,15).
What are the key properties of 3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]propanoic acid?
3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]propanoic acid has a molecular weight of 278.37 g/mol, XLogP of -0.49, 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]propanoic acid is sourced from PubChem (CID 22686856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).