3-[(2S,5S)-5-[(2S)-butan-2-yl]-3,6-dioxopiperazin-2-yl]propanoic acid

C11H18N2O4 — CID 163109468

IUPAC3-[(2S,5S)-5-[(2S)-butan-2-yl]-3,6-dioxopiperazin-2-yl]propanoic acid
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC1=O
InChIInChI=1S/C11H18N2O4/c1-3-6(2)9-11(17)12-7(10(16)13-9)4-5-8(14)15/h6-7,9H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,14,15)/t6-,7-,9-/m0/s1
InChIKeyHUNKOLLSBWNBAS-ZKWXMUAHSA-N
MW242.27 g/mol
LogP-0.12
Rot. Bonds5

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

3-[(2S,5S)-5-[(2S)-butan-2-yl]-3,6-dioxopiperazin-2-yl]propanoic acid (PubChem CID 163109468) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is 3-[(2S,5S)-5-[(2S)-butan-2-yl]-3,6-dioxopiperazin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S,5S)-5-[(2S)-butan-2-yl]-3,6-dioxopiperazin-2-yl]propanoic acid
PubChem CID163109468
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Name3-[(2S,5S)-5-[(2S)-butan-2-yl]-3,6-dioxopiperazin-2-yl]propanoic acid
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC1=O
InChIInChI=1S/C11H18N2O4/c1-3-6(2)9-11(17)12-7(10(16)13-9)4-5-8(14)15/h6-7,9H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,14,15)/t6-,7-,9-/m0/s1
InChIKeyHUNKOLLSBWNBAS-ZKWXMUAHSA-N
XLogP-0.12
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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Glu-Glu
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L-gamma-glutamyl-L-isoleucine
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Ile-Glu
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gamma-Glutamylvaline
CID 7015683
Glu-Leu
CID 9856500
Leucylglutamic acid
CID 5259590
Val-Glu
CID 7009623
Val-Gln
CID 7016045
Norophthalmic acid
CID 5489007
Glutamyl-norvalyl-glycine
CID 89354522

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5S)-5-[(2S)-butan-2-yl]-3,6-dioxopiperazin-2-yl]propanoic acid?
The IUPAC name of 3-[(2S,5S)-5-[(2S)-butan-2-yl]-3,6-dioxopiperazin-2-yl]propanoic acid (CID 163109468) is 3-[(2S,5S)-5-[(2S)-butan-2-yl]-3,6-dioxopiperazin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S,5S)-5-[(2S)-butan-2-yl]-3,6-dioxopiperazin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S,5S)-5-[(2S)-butan-2-yl]-3,6-dioxopiperazin-2-yl]propanoic acid is CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC1=O.
What is the InChIKey of 3-[(2S,5S)-5-[(2S)-butan-2-yl]-3,6-dioxopiperazin-2-yl]propanoic acid?
The InChIKey is HUNKOLLSBWNBAS-ZKWXMUAHSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-3-6(2)9-11(17)12-7(10(16)13-9)4-5-8(14)15/h6-7,9H,3-5H2,1-2H3,(H,12,17)(H,13,16)(H,14,15)/t6-,7-,9-/m0/s1.
What are the key properties of 3-[(2S,5S)-5-[(2S)-butan-2-yl]-3,6-dioxopiperazin-2-yl]propanoic acid?
3-[(2S,5S)-5-[(2S)-butan-2-yl]-3,6-dioxopiperazin-2-yl]propanoic acid has a molecular weight of 242.27 g/mol, XLogP of -0.12, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5S)-5-[(2S)-butan-2-yl]-3,6-dioxopiperazin-2-yl]propanoic acid is sourced from PubChem (CID 163109468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).