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

C6H8N2O4 — CID 7408478

IUPAC2-[(2S)-3,6-dioxopiperazin-2-yl]acetic acid
SMILESO=C(O)C[C@@H]1NC(=O)CNC1=O
InChIInChI=1S/C6H8N2O4/c9-4-2-7-6(12)3(8-4)1-5(10)11/h3H,1-2H2,(H,7,12)(H,8,9)(H,10,11)/t3-/m0/s1
InChIKeySTTIAONCINEOLF-VKHMYHEASA-N
MW172.14 g/mol
LogP-1.92
Rot. Bonds2

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

2-[(2S)-3,6-dioxopiperazin-2-yl]acetic acid (PubChem CID 7408478) has the molecular formula C6H8N2O4 and a molecular weight of 172.14 g/mol. Its IUPAC name is 2-[(2S)-3,6-dioxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-3,6-dioxopiperazin-2-yl]acetic acid
PubChem CID7408478
Molecular FormulaC6H8N2O4
Molecular Weight172.14 g/mol
Exact Mass172.05
IUPAC Name2-[(2S)-3,6-dioxopiperazin-2-yl]acetic acid
SMILESO=C(O)C[C@@H]1NC(=O)CNC1=O
InChIInChI=1S/C6H8N2O4/c9-4-2-7-6(12)3(8-4)1-5(10)11/h3H,1-2H2,(H,7,12)(H,8,9)(H,10,11)/t3-/m0/s1
InChIKeySTTIAONCINEOLF-VKHMYHEASA-N
XLogP-1.92
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 5-1.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,6-dioxopiperazin-2-yl)acetic acid
CID 67867045
(3S)-3-(2-hydroxyethyl)piperazine-2,5-dione
CID 16639267
2-[(2S,5S,8S,14R,17R,20S)-5-(4-aminobutyl)-20-(carboxymethyl)-8-(hydroxymethyl)-3,6,9,12,15,18,21-heptaoxo-14,17-bis(sulfanylmethyl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]acetic acid
CID 11377535
2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-4,7,10-trioxo-1,3,6,9-tetrazacycloundec-5-yl]acetic acid;ethane
CID 144515278
2-[(2S,5S,8S)-5-(4-aminobutyl)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]acetic acid
CID 11178569
2-[[(2R)-3,6-dioxopiperazin-2-yl]methyl]butanoic acid
CID 139957138
trans-(3R,6R)-3,6-bis(sulfanylmethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 154446648
(3R)-3-benzylpiperazine-2,5-dione
CID 928691
2-[(2S,5S,8S,14S)-14-[(1R)-1-hydroxyethyl]-5,8-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 11250382
3-[(2S,8S,11S)-11-(2-amino-2-oxoethyl)-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid
CID 164931460
(3S)-3-(4-aminobutyl)piperazine-2,5-dione
CID 45115653
2-[(2S,9R)-9-[3-(diaminomethylideneamino)propyl]-3,8,11,13-tetraoxo-1,4,7,10-tetrazacyclotridec-2-yl]acetic acid
CID 24786639

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3,6-dioxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-3,6-dioxopiperazin-2-yl]acetic acid (CID 7408478) is 2-[(2S)-3,6-dioxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-3,6-dioxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-3,6-dioxopiperazin-2-yl]acetic acid is O=C(O)C[C@@H]1NC(=O)CNC1=O.
What is the InChIKey of 2-[(2S)-3,6-dioxopiperazin-2-yl]acetic acid?
The InChIKey is STTIAONCINEOLF-VKHMYHEASA-N. The full InChI is InChI=1S/C6H8N2O4/c9-4-2-7-6(12)3(8-4)1-5(10)11/h3H,1-2H2,(H,7,12)(H,8,9)(H,10,11)/t3-/m0/s1.
What are the key properties of 2-[(2S)-3,6-dioxopiperazin-2-yl]acetic acid?
2-[(2S)-3,6-dioxopiperazin-2-yl]acetic acid has a molecular weight of 172.14 g/mol, XLogP of -1.92, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3,6-dioxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 7408478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).