2-[2-[2-(4-methyl-2-oxopiperidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid

C12H20N2O4S — CID 167261146

IUPAC2-[2-[2-(4-methyl-2-oxopiperidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCC1CCN(CCNC(=O)CSCC(=O)O)C(=O)C1
InChIInChI=1S/C12H20N2O4S/c1-9-2-4-14(11(16)6-9)5-3-13-10(15)7-19-8-12(17)18/h9H,2-8H2,1H3,(H,13,15)(H,17,18)
InChIKeyRJYCIQTVTMDOFV-UHFFFAOYSA-N
MW288.37 g/mol
LogP0.18
Rot. Bonds7

About 2-[2-[2-(4-methyl-2-oxopiperidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid

2-[2-[2-(4-methyl-2-oxopiperidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 167261146) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-[2-[2-(4-methyl-2-oxopiperidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[2-(4-methyl-2-oxopiperidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid
PubChem CID167261146
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name2-[2-[2-(4-methyl-2-oxopiperidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCC1CCN(CCNC(=O)CSCC(=O)O)C(=O)C1
InChIInChI=1S/C12H20N2O4S/c1-9-2-4-14(11(16)6-9)5-3-13-10(15)7-19-8-12(17)18/h9H,2-8H2,1H3,(H,13,15)(H,17,18)
InChIKeyRJYCIQTVTMDOFV-UHFFFAOYSA-N
XLogP0.18
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-methyl-2-oxopiperidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[2-(4-methyl-2-oxopiperidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid (CID 167261146) is 2-[2-[2-(4-methyl-2-oxopiperidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[2-(4-methyl-2-oxopiperidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[2-(4-methyl-2-oxopiperidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid is CC1CCN(CCNC(=O)CSCC(=O)O)C(=O)C1.
What is the InChIKey of 2-[2-[2-(4-methyl-2-oxopiperidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is RJYCIQTVTMDOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-9-2-4-14(11(16)6-9)5-3-13-10(15)7-19-8-12(17)18/h9H,2-8H2,1H3,(H,13,15)(H,17,18).
What are the key properties of 2-[2-[2-(4-methyl-2-oxopiperidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[2-(4-methyl-2-oxopiperidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 288.37 g/mol, XLogP of 0.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-methyl-2-oxopiperidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 167261146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).