2-[2-(2-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]sulfanylacetic acid

C9H14N2O4S — CID 104569931

IUPAC2-[2-(2-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]sulfanylacetic acid
SMILESCC1C(=O)NCCN1C(=O)CSCC(=O)O
InChIInChI=1S/C9H14N2O4S/c1-6-9(15)10-2-3-11(6)7(12)4-16-5-8(13)14/h6H,2-5H2,1H3,(H,10,15)(H,13,14)
InChIKeyZGOPDFSMTSHHHD-UHFFFAOYSA-N
MW246.29 g/mol
LogP-0.85
Rot. Bonds4

About 2-[2-(2-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]sulfanylacetic acid

2-[2-(2-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]sulfanylacetic acid (PubChem CID 104569931) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is 2-[2-(2-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(2-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]sulfanylacetic acid
PubChem CID104569931
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Name2-[2-(2-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]sulfanylacetic acid
SMILESCC1C(=O)NCCN1C(=O)CSCC(=O)O
InChIInChI=1S/C9H14N2O4S/c1-6-9(15)10-2-3-11(6)7(12)4-16-5-8(13)14/h6H,2-5H2,1H3,(H,10,15)(H,13,14)
InChIKeyZGOPDFSMTSHHHD-UHFFFAOYSA-N
XLogP-0.85
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-dimethyl-5-[(2S)-2-methyl-3-oxopiperazin-1-yl]-5-oxopentanoic acid
CID 124555735
4-acetyl-3-methylpiperazin-2-one
CID 13190467
3-methyl-4-(2-piperazin-1-ylacetyl)piperazin-2-one
CID 63606730
4-(2-cyclobutylacetyl)-3-methylpiperazin-2-one
CID 103707262
4-[3-(2-methyl-3-oxopiperazin-1-yl)-3-oxopropyl]benzoic acid
CID 119183130
2-methyl-3-oxo-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 115613470
3-[2-(2-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-1,3-thiazolidin-4-one
CID 55219396
3-methyl-4-(2-phenoxyacetyl)piperazin-2-one
CID 63079192
4-[2-(4-aminopiperidin-1-yl)acetyl]-3-methylpiperazin-2-one
CID 79328041
3-methyl-4-[3-(propan-2-ylamino)propanoyl]piperazin-2-one
CID 63607417
4-(2-ethylbutanoyl)-3-methylpiperazin-2-one
CID 63606068
4-[2-(2-hydroxyphenoxy)acetyl]-3-methylpiperazin-2-one
CID 63606388

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(2-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]sulfanylacetic acid (CID 104569931) is 2-[2-(2-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(2-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(2-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]sulfanylacetic acid is CC1C(=O)NCCN1C(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-(2-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is ZGOPDFSMTSHHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4S/c1-6-9(15)10-2-3-11(6)7(12)4-16-5-8(13)14/h6H,2-5H2,1H3,(H,10,15)(H,13,14).
What are the key properties of 2-[2-(2-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]sulfanylacetic acid?
2-[2-(2-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 246.29 g/mol, XLogP of -0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104569931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).