2-[5-(2-methylsulfanylethyl)-3,6-dioxopiperazin-2-yl]acetic acid

C9H14N2O4S — CID 10377252

IUPAC2-[5-(2-methylsulfanylethyl)-3,6-dioxopiperazin-2-yl]acetic acid
SMILESCSCCC1NC(=O)C(CC(=O)O)NC1=O
InChIInChI=1S/C9H14N2O4S/c1-16-3-2-5-8(14)11-6(4-7(12)13)9(15)10-5/h5-6H,2-4H2,1H3,(H,10,15)(H,11,14)(H,12,13)
InChIKeyOMFGCCGJLRHYHA-UHFFFAOYSA-N
MW246.29 g/mol
LogP-0.80
Rot. Bonds5

About 2-[5-(2-methylsulfanylethyl)-3,6-dioxopiperazin-2-yl]acetic acid

2-[5-(2-methylsulfanylethyl)-3,6-dioxopiperazin-2-yl]acetic acid (PubChem CID 10377252) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is 2-[5-(2-methylsulfanylethyl)-3,6-dioxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(2-methylsulfanylethyl)-3,6-dioxopiperazin-2-yl]acetic acid
PubChem CID10377252
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Name2-[5-(2-methylsulfanylethyl)-3,6-dioxopiperazin-2-yl]acetic acid
SMILESCSCCC1NC(=O)C(CC(=O)O)NC1=O
InChIInChI=1S/C9H14N2O4S/c1-16-3-2-5-8(14)11-6(4-7(12)13)9(15)10-5/h5-6H,2-4H2,1H3,(H,10,15)(H,11,14)(H,12,13)
InChIKeyOMFGCCGJLRHYHA-UHFFFAOYSA-N
XLogP-0.80
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-methylidene-3,6-bis(2-methylsulfanylethyl)piperazin-2-one
CID 70648148
(6S)-3-cyclohexyl-6-(2-methylsulfanylethyl)piperazine-2,5-dione
CID 167863207
(3R,6R)-3-(2-methylsulfanylethyl)-6-[(1R)-1-phenylethyl]piperazine-2,5-dione
CID 57496729
3-[(2S,5S,8S,11S,14S)-8-(4-aminobutyl)-5-(2-carboxyethyl)-11-(carboxymethyl)-14-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid
CID 11497863
(6R)-3-(2-bromophenyl)-6-(2-methylsulfanylethyl)piperazine-2,5-dione
CID 155955741
2-amino-4-methylsulfanylbutanoic acid;ethane;methanamine;5-(2-methylsulfanylethyl)imidazolidine-2,4-dione
CID 91081104
2-[(2S,5S)-5-[(4-hydroxyphenyl)methyl]-3,6-dioxopiperazin-2-yl]acetic acid
CID 171116511
2-[(2S,5S,8S,11S,14S,17S)-14,17-bis(4-aminobutyl)-5-[(2S)-butan-2-yl]-8,11-bis(carboxymethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetic acid
CID 11158368
2-(3,6-dioxopiperazin-2-yl)acetic acid
CID 67867045
2-[(2S)-3,6-dioxopiperazin-2-yl]acetic acid
CID 7408478
3-[(2S,5S)-5-(2-amino-2-oxoethyl)-3,6-dioxopiperazin-2-yl]propanamide
CID 102304528
(4S,7R,12E)-7-(2-methylsulfanylethyl)-6,9-dioxo-1,2-dithia-5,8-diazacyclopentadec-12-ene-4-carboxylic acid
CID 166789849

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-methylsulfanylethyl)-3,6-dioxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[5-(2-methylsulfanylethyl)-3,6-dioxopiperazin-2-yl]acetic acid (CID 10377252) is 2-[5-(2-methylsulfanylethyl)-3,6-dioxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[5-(2-methylsulfanylethyl)-3,6-dioxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[5-(2-methylsulfanylethyl)-3,6-dioxopiperazin-2-yl]acetic acid is CSCCC1NC(=O)C(CC(=O)O)NC1=O.
What is the InChIKey of 2-[5-(2-methylsulfanylethyl)-3,6-dioxopiperazin-2-yl]acetic acid?
The InChIKey is OMFGCCGJLRHYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4S/c1-16-3-2-5-8(14)11-6(4-7(12)13)9(15)10-5/h5-6H,2-4H2,1H3,(H,10,15)(H,11,14)(H,12,13).
What are the key properties of 2-[5-(2-methylsulfanylethyl)-3,6-dioxopiperazin-2-yl]acetic acid?
2-[5-(2-methylsulfanylethyl)-3,6-dioxopiperazin-2-yl]acetic acid has a molecular weight of 246.29 g/mol, XLogP of -0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-methylsulfanylethyl)-3,6-dioxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 10377252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).