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

C9H14N4O4 — CID 102304528

IUPAC3-[(2S,5S)-5-(2-amino-2-oxoethyl)-3,6-dioxopiperazin-2-yl]propanamide
SMILESNC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC1=O
InChIInChI=1S/C9H14N4O4/c10-6(14)2-1-4-8(16)13-5(3-7(11)15)9(17)12-4/h4-5H,1-3H2,(H2,10,14)(H2,11,15)(H,12,17)(H,13,16)/t4-,5-/m0/s1
InChIKeyQPEGAVDOYFYNJA-WHFBIAKZSA-N
MW242.23 g/mol
LogP-2.89
Rot. Bonds5

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

3-[(2S,5S)-5-(2-amino-2-oxoethyl)-3,6-dioxopiperazin-2-yl]propanamide (PubChem CID 102304528) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is 3-[(2S,5S)-5-(2-amino-2-oxoethyl)-3,6-dioxopiperazin-2-yl]propanamide.

Molecular Properties

Compound Name3-[(2S,5S)-5-(2-amino-2-oxoethyl)-3,6-dioxopiperazin-2-yl]propanamide
PubChem CID102304528
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Name3-[(2S,5S)-5-(2-amino-2-oxoethyl)-3,6-dioxopiperazin-2-yl]propanamide
SMILESNC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC1=O
InChIInChI=1S/C9H14N4O4/c10-6(14)2-1-4-8(16)13-5(3-7(11)15)9(17)12-4/h4-5H,1-3H2,(H2,10,14)(H2,11,15)(H,12,17)(H,13,16)/t4-,5-/m0/s1
InChIKeyQPEGAVDOYFYNJA-WHFBIAKZSA-N
XLogP-2.89
TPSA144.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-2.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-oxoaziridin-2-yl)propanamide
CID 129164942
2-[(2S,5S)-5-(4-aminobutyl)-3,6-dioxopiperazin-2-yl]acetamide
CID 171116500
3-[(2S,5S)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]propanamide
CID 57400085
3-[(2S,5S)-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]propanamide
CID 171116529
3-(5-oxo-2-sulfanylideneimidazolidin-4-yl)propanamide
CID 5374221
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
2-[(2R,5R)-5-[(2R)-butan-2-yl]-3,6-dioxopiperazin-2-yl]acetamide
CID 163061596
3-(3,5-dioxopyrrolidin-2-yl)propanamide
CID 122595656
3-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]propanamide
CID 44593841
(3R)-15-amino-6-(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-12-(hydroxymethyl)-9-methyl-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-2-carboxylic acid
CID 176992695
trans-(6S,9S)-15-amino-6-(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-12-(hydroxymethyl)-9-methyl-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-2-carboxylic acid
CID 169243984
2-[(2S,8S,11R,14R)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-11,14-bis(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetamide
CID 10392324

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5S)-5-(2-amino-2-oxoethyl)-3,6-dioxopiperazin-2-yl]propanamide?
The IUPAC name of 3-[(2S,5S)-5-(2-amino-2-oxoethyl)-3,6-dioxopiperazin-2-yl]propanamide (CID 102304528) is 3-[(2S,5S)-5-(2-amino-2-oxoethyl)-3,6-dioxopiperazin-2-yl]propanamide.
What is the SMILES notation for 3-[(2S,5S)-5-(2-amino-2-oxoethyl)-3,6-dioxopiperazin-2-yl]propanamide?
The canonical SMILES for 3-[(2S,5S)-5-(2-amino-2-oxoethyl)-3,6-dioxopiperazin-2-yl]propanamide is NC(=O)CC[C@@H]1NC(=O)[C@H](CC(N)=O)NC1=O.
What is the InChIKey of 3-[(2S,5S)-5-(2-amino-2-oxoethyl)-3,6-dioxopiperazin-2-yl]propanamide?
The InChIKey is QPEGAVDOYFYNJA-WHFBIAKZSA-N. The full InChI is InChI=1S/C9H14N4O4/c10-6(14)2-1-4-8(16)13-5(3-7(11)15)9(17)12-4/h4-5H,1-3H2,(H2,10,14)(H2,11,15)(H,12,17)(H,13,16)/t4-,5-/m0/s1.
What are the key properties of 3-[(2S,5S)-5-(2-amino-2-oxoethyl)-3,6-dioxopiperazin-2-yl]propanamide?
3-[(2S,5S)-5-(2-amino-2-oxoethyl)-3,6-dioxopiperazin-2-yl]propanamide has a molecular weight of 242.23 g/mol, XLogP of -2.89, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5S)-5-(2-amino-2-oxoethyl)-3,6-dioxopiperazin-2-yl]propanamide is sourced from PubChem (CID 102304528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).