3-[(2S,5S)-5-methyl-3,6-dioxopiperazin-2-yl]propanamide

C8H13N3O3 — CID 9209568

IUPAC3-[(2S,5S)-5-methyl-3,6-dioxopiperazin-2-yl]propanamide
SMILESC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC1=O
InChIInChI=1S/C8H13N3O3/c1-4-7(13)11-5(8(14)10-4)2-3-6(9)12/h4-5H,2-3H2,1H3,(H2,9,12)(H,10,14)(H,11,13)/t4-,5-/m0/s1
InChIKeyPNSKRAHOHQWAAN-WHFBIAKZSA-N
MW199.21 g/mol
LogP-1.75
Rot. Bonds3

About 3-[(2S,5S)-5-methyl-3,6-dioxopiperazin-2-yl]propanamide

3-[(2S,5S)-5-methyl-3,6-dioxopiperazin-2-yl]propanamide (PubChem CID 9209568) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is 3-[(2S,5S)-5-methyl-3,6-dioxopiperazin-2-yl]propanamide.

Molecular Properties

Compound Name3-[(2S,5S)-5-methyl-3,6-dioxopiperazin-2-yl]propanamide
PubChem CID9209568
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name3-[(2S,5S)-5-methyl-3,6-dioxopiperazin-2-yl]propanamide
SMILESC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC1=O
InChIInChI=1S/C8H13N3O3/c1-4-7(13)11-5(8(14)10-4)2-3-6(9)12/h4-5H,2-3H2,1H3,(H2,9,12)(H,10,14)(H,11,13)/t4-,5-/m0/s1
InChIKeyPNSKRAHOHQWAAN-WHFBIAKZSA-N
XLogP-1.75
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-1.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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Cyclo(L-leucyl-L-leucyl)
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Cyclo(leucylglycine)
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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5S)-5-methyl-3,6-dioxopiperazin-2-yl]propanamide?
The IUPAC name of 3-[(2S,5S)-5-methyl-3,6-dioxopiperazin-2-yl]propanamide (CID 9209568) is 3-[(2S,5S)-5-methyl-3,6-dioxopiperazin-2-yl]propanamide.
What is the SMILES notation for 3-[(2S,5S)-5-methyl-3,6-dioxopiperazin-2-yl]propanamide?
The canonical SMILES for 3-[(2S,5S)-5-methyl-3,6-dioxopiperazin-2-yl]propanamide is C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC1=O.
What is the InChIKey of 3-[(2S,5S)-5-methyl-3,6-dioxopiperazin-2-yl]propanamide?
The InChIKey is PNSKRAHOHQWAAN-WHFBIAKZSA-N. The full InChI is InChI=1S/C8H13N3O3/c1-4-7(13)11-5(8(14)10-4)2-3-6(9)12/h4-5H,2-3H2,1H3,(H2,9,12)(H,10,14)(H,11,13)/t4-,5-/m0/s1.
What are the key properties of 3-[(2S,5S)-5-methyl-3,6-dioxopiperazin-2-yl]propanamide?
3-[(2S,5S)-5-methyl-3,6-dioxopiperazin-2-yl]propanamide has a molecular weight of 199.21 g/mol, XLogP of -1.75, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5S)-5-methyl-3,6-dioxopiperazin-2-yl]propanamide is sourced from PubChem (CID 9209568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).