2-[(2S,5S)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]acetic acid

C10H16N2O4 — CID 57345543

IUPAC2-[(2S,5S)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]acetic acid
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC1=O
InChIInChI=1S/C10H16N2O4/c1-5(2)3-6-9(15)12-7(4-8(13)14)10(16)11-6/h5-7H,3-4H2,1-2H3,(H,11,16)(H,12,15)(H,13,14)/t6-,7-/m0/s1
InChIKeyNHOXLNLQCPBCFP-BQBZGAKWSA-N
MW228.25 g/mol
LogP-0.51
Rot. Bonds4

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

2-[(2S,5S)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]acetic acid (PubChem CID 57345543) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is 2-[(2S,5S)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,5S)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]acetic acid
PubChem CID57345543
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Name2-[(2S,5S)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]acetic acid
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC1=O
InChIInChI=1S/C10H16N2O4/c1-5(2)3-6-9(15)12-7(4-8(13)14)10(16)11-6/h5-7H,3-4H2,1-2H3,(H,11,16)(H,12,15)(H,13,14)/t6-,7-/m0/s1
InChIKeyNHOXLNLQCPBCFP-BQBZGAKWSA-N
XLogP-0.51
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5S)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[(2S,5S)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]acetic acid (CID 57345543) is 2-[(2S,5S)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,5S)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,5S)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]acetic acid is CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC1=O.
What is the InChIKey of 2-[(2S,5S)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]acetic acid?
The InChIKey is NHOXLNLQCPBCFP-BQBZGAKWSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-5(2)3-6-9(15)12-7(4-8(13)14)10(16)11-6/h5-7H,3-4H2,1-2H3,(H,11,16)(H,12,15)(H,13,14)/t6-,7-/m0/s1.
What are the key properties of 2-[(2S,5S)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]acetic acid?
2-[(2S,5S)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]acetic acid has a molecular weight of 228.25 g/mol, XLogP of -0.51, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5S)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 57345543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).