3-[(2S,5S)-1-ethyl-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]propanoic acid

C13H22N2O4 — CID 170989636

IUPAC3-[(2S,5S)-1-ethyl-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]propanoic acid
SMILESCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC(=O)O
InChIInChI=1S/C13H22N2O4/c1-4-15-10(5-6-11(16)17)12(18)14-9(13(15)19)7-8(2)3/h8-10H,4-7H2,1-3H3,(H,14,18)(H,16,17)/t9-,10-/m0/s1
InChIKeyJALJAIJHVXGYNG-UWVGGRQHSA-N
MW270.33 g/mol
LogP0.61
Rot. Bonds6

About 3-[(2S,5S)-1-ethyl-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]propanoic acid

3-[(2S,5S)-1-ethyl-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]propanoic acid (PubChem CID 170989636) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-[(2S,5S)-1-ethyl-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S,5S)-1-ethyl-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]propanoic acid
PubChem CID170989636
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name3-[(2S,5S)-1-ethyl-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]propanoic acid
SMILESCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC(=O)O
InChIInChI=1S/C13H22N2O4/c1-4-15-10(5-6-11(16)17)12(18)14-9(13(15)19)7-8(2)3/h8-10H,4-7H2,1-3H3,(H,14,18)(H,16,17)/t9-,10-/m0/s1
InChIKeyJALJAIJHVXGYNG-UWVGGRQHSA-N
XLogP0.61
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5S)-1-ethyl-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]propanoic acid?
The IUPAC name of 3-[(2S,5S)-1-ethyl-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]propanoic acid (CID 170989636) is 3-[(2S,5S)-1-ethyl-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S,5S)-1-ethyl-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S,5S)-1-ethyl-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]propanoic acid is CCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC(=O)O.
What is the InChIKey of 3-[(2S,5S)-1-ethyl-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]propanoic acid?
The InChIKey is JALJAIJHVXGYNG-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-4-15-10(5-6-11(16)17)12(18)14-9(13(15)19)7-8(2)3/h8-10H,4-7H2,1-3H3,(H,14,18)(H,16,17)/t9-,10-/m0/s1.
What are the key properties of 3-[(2S,5S)-1-ethyl-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]propanoic acid?
3-[(2S,5S)-1-ethyl-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]propanoic acid has a molecular weight of 270.33 g/mol, XLogP of 0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5S)-1-ethyl-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]propanoic acid is sourced from PubChem (CID 170989636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).