2-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]sulfanylacetic acid

C11H20N2O3S — CID 114543531

IUPAC2-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]sulfanylacetic acid
SMILESCC1CN(C(=O)CSCC(=O)O)CC(C)N1C
InChIInChI=1S/C11H20N2O3S/c1-8-4-13(5-9(2)12(8)3)10(14)6-17-7-11(15)16/h8-9H,4-7H2,1-3H3,(H,15,16)
InChIKeyDBUWXCLNEIFYML-UHFFFAOYSA-N
MW260.36 g/mol
LogP0.36
Rot. Bonds4

About 2-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]sulfanylacetic acid

2-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]sulfanylacetic acid (PubChem CID 114543531) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is 2-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]sulfanylacetic acid
PubChem CID114543531
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name2-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]sulfanylacetic acid
SMILESCC1CN(C(=O)CSCC(=O)O)CC(C)N1C
InChIInChI=1S/C11H20N2O3S/c1-8-4-13(5-9(2)12(8)3)10(14)6-17-7-11(15)16/h8-9H,4-7H2,1-3H3,(H,15,16)
InChIKeyDBUWXCLNEIFYML-UHFFFAOYSA-N
XLogP0.36
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]sulfanylacetic acid
CID 106668266
(3S,5R)-3,4,5-trimethylpiperazine-1-carboxylic acid
CID 68968098
2-(ethylamino)-1-(3,4,5-trimethylpiperazin-1-yl)ethanone
CID 114536651
2-[2-(3-ethyl-4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylacetic acid
CID 104569935
2-(propylamino)-1-(3,4,5-trimethylpiperazin-1-yl)ethanone
CID 114536706
(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl chloride
CID 131028451
7-amino-1-(3,4,5-trimethylpiperazin-1-yl)heptan-1-one
CID 114536825
4-(methylamino)-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one
CID 114536826
N-methyl-2-oxo-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethanesulfonamide
CID 136582285
2-[2-oxo-2-(2,2,6,6-tetramethylmorpholin-4-yl)ethyl]sulfanylacetic acid
CID 102743099
2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]oxyacetic acid
CID 114538809
3-amino-2,2-dimethyl-1-(3,4,5-trimethylpiperazin-1-yl)propan-1-one
CID 114536811

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]sulfanylacetic acid (CID 114543531) is 2-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]sulfanylacetic acid is CC1CN(C(=O)CSCC(=O)O)CC(C)N1C.
What is the InChIKey of 2-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]sulfanylacetic acid?
The InChIKey is DBUWXCLNEIFYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-8-4-13(5-9(2)12(8)3)10(14)6-17-7-11(15)16/h8-9H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 2-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]sulfanylacetic acid?
2-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]sulfanylacetic acid has a molecular weight of 260.36 g/mol, XLogP of 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]sulfanylacetic acid is sourced from PubChem (CID 114543531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).