3-[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]propanamide

C10H17N3O3 — CID 171116529

IUPAC3-[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]propanamide
SMILESCC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC1=O
InChIInChI=1S/C10H17N3O3/c1-5(2)8-10(16)12-6(9(15)13-8)3-4-7(11)14/h5-6,8H,3-4H2,1-2H3,(H2,11,14)(H,12,16)(H,13,15)/t6-,8-/m0/s1
InChIKeyDGGCHZXAOQBBAU-XPUUQOCRSA-N
MW227.26 g/mol
LogP-1.11
Rot. Bonds4

About 3-[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]propanamide

3-[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]propanamide (PubChem CID 171116529) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is 3-[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]propanamide.

Molecular Properties

Compound Name3-[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]propanamide
PubChem CID171116529
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Name3-[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]propanamide
SMILESCC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC1=O
InChIInChI=1S/C10H17N3O3/c1-5(2)8-10(16)12-6(9(15)13-8)3-4-7(11)14/h5-6,8H,3-4H2,1-2H3,(H2,11,14)(H,12,16)(H,13,15)/t6-,8-/m0/s1
InChIKeyDGGCHZXAOQBBAU-XPUUQOCRSA-N
XLogP-1.11
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 5-1.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-oxoaziridin-2-yl)propanamide
CID 129164942
3-[(2S,5S)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]propanamide
CID 57400085
3-[(2S,5S)-5-(2-amino-2-oxoethyl)-3,6-dioxopiperazin-2-yl]propanamide
CID 102304528
2-[(2S,5S,14S,17S,20S,23S,26S)-20,26-bis(4-aminobutyl)-5,23-bis(3-amino-3-oxopropyl)-14-(2-methylpropyl)-3,6,9,12,15,18,21,24,27-nonaoxo-17-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]acetic acid
CID 16747625
2-[(2R,5R)-5-[(2R)-butan-2-yl]-3,6-dioxopiperazin-2-yl]acetamide
CID 163061596
(3S,6S,9S,12S,15S)-3-(4-aminobutyl)-6,12,15-tris(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 25019041
3-[(2S,5S,8S,11S,14S,17S,20S,26S)-5-(4-aminobutyl)-17,26-bis(2-amino-2-oxoethyl)-11,20-bis(3-aminopropyl)-8-[(1R)-1-hydroxyethyl]-3,6,9,12,15,18,21,24,27-nonaoxo-14-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propanoic acid
CID 11457361
3-[(2S,5R,8R,11S,14S,17S,20S)-17-(carboxymethyl)-11-[3-(diaminomethylideneamino)propyl]-20-methyl-3,6,9,12,15,18,21-heptaoxo-14-propan-2-yl-5,8-bis(sulfanylmethyl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoic acid
CID 11693461
3-[(2S,5S,8S,11S,14S,17S,20S)-11-(4-aminobutyl)-8,17-bis(carboxymethyl)-5-[(1R)-1-hydroxyethyl]-20-methyl-3,6,9,12,15,18,21-heptaoxo-14-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoic acid
CID 11527851
3-[(2S,5S,8S,11S,14S,17S,20S)-11-(4-aminobutyl)-8-(2-carboxyethyl)-17-(carboxymethyl)-5-[(1R)-1-hydroxyethyl]-20-methyl-3,6,9,12,15,18,21-heptaoxo-14-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoic acid
CID 11556812
3-(5-oxo-2-sulfanylideneimidazolidin-4-yl)propanamide
CID 5374221
2-[(6R,12S,15R,21S)-21-(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-6,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-25-tridecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid
CID 177393230

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]propanamide?
The IUPAC name of 3-[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]propanamide (CID 171116529) is 3-[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]propanamide.
What is the SMILES notation for 3-[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]propanamide?
The canonical SMILES for 3-[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]propanamide is CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC1=O.
What is the InChIKey of 3-[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]propanamide?
The InChIKey is DGGCHZXAOQBBAU-XPUUQOCRSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-5(2)8-10(16)12-6(9(15)13-8)3-4-7(11)14/h5-6,8H,3-4H2,1-2H3,(H2,11,14)(H,12,16)(H,13,15)/t6-,8-/m0/s1.
What are the key properties of 3-[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]propanamide?
3-[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]propanamide has a molecular weight of 227.26 g/mol, XLogP of -1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]propanamide is sourced from PubChem (CID 171116529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).