2-[(2R,5S)-4-benzyl-1,5-dimethyl-3,6-dioxopiperazin-2-yl]propanoic acid

C16H20N2O4 — CID 69096323

IUPAC2-[(2R,5S)-4-benzyl-1,5-dimethyl-3,6-dioxopiperazin-2-yl]propanoic acid
SMILESCC(C(=O)O)[C@@H]1C(=O)N(Cc2ccccc2)[C@@H](C)C(=O)N1C
InChIInChI=1S/C16H20N2O4/c1-10(16(21)22)13-15(20)18(11(2)14(19)17(13)3)9-12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3,(H,21,22)/t10?,11-,13+/m0/s1
InChIKeyRLEMGNSHMIMIIE-QMDRTORHSA-N
MW304.35 g/mol
LogP0.96
Rot. Bonds4

About 2-[(2R,5S)-4-benzyl-1,5-dimethyl-3,6-dioxopiperazin-2-yl]propanoic acid

2-[(2R,5S)-4-benzyl-1,5-dimethyl-3,6-dioxopiperazin-2-yl]propanoic acid (PubChem CID 69096323) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 2-[(2R,5S)-4-benzyl-1,5-dimethyl-3,6-dioxopiperazin-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[(2R,5S)-4-benzyl-1,5-dimethyl-3,6-dioxopiperazin-2-yl]propanoic acid
PubChem CID69096323
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name2-[(2R,5S)-4-benzyl-1,5-dimethyl-3,6-dioxopiperazin-2-yl]propanoic acid
SMILESCC(C(=O)O)[C@@H]1C(=O)N(Cc2ccccc2)[C@@H](C)C(=O)N1C
InChIInChI=1S/C16H20N2O4/c1-10(16(21)22)13-15(20)18(11(2)14(19)17(13)3)9-12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3,(H,21,22)/t10?,11-,13+/m0/s1
InChIKeyRLEMGNSHMIMIIE-QMDRTORHSA-N
XLogP0.96
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(2R,5S)-4-benzyl-1,5-dimethyl-3,6-dioxopiperazin-2-yl]propanoic acid with MolForge

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Related Compounds

(5S)-1-benzyl-3-(4-hydroxyphenyl)-5-methylimidazolidine-2,4-dione
CID 156703188
2-(1-benzyl-2,3-dihydroindol-2-yl)propanoic acid
CID 115107312
3-benzyl-2-oxo-5-propan-2-ylimidazolidine-4-carboxylic acid
CID 66523901
1-benzyl-4-methyl-3-methylideneazetidin-2-one
CID 12680777
(3R,4R)-1-benzyl-3-methyl-4-phenylsulfanylazetidin-2-one
CID 15624083
(3R,4S,6R)-1-benzyl-4-hydroxy-3,6-dimethylpiperidin-2-one
CID 156527480
1,3-dibenzyl-5-methyl-2-oxoimidazolidine-4-carboxylic acid
CID 20778181
methyl 2-[(2R,5R)-4-benzyl-5-methyl-3,6-dioxopiperazin-2-yl]acetate
CID 146250811
1,4-dibenzyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione
CID 66575696
(5S)-1-benzyl-3-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione
CID 97046899
(5S)-1-benzyl-5-methyl-3-(4-methylphenyl)imidazolidine-2,4-dione
CID 156703225
(3R,5R)-1-benzyl-3-methyl-5-phenylpyrrolidin-2-one
CID 102276897

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S)-4-benzyl-1,5-dimethyl-3,6-dioxopiperazin-2-yl]propanoic acid?
The IUPAC name of 2-[(2R,5S)-4-benzyl-1,5-dimethyl-3,6-dioxopiperazin-2-yl]propanoic acid (CID 69096323) is 2-[(2R,5S)-4-benzyl-1,5-dimethyl-3,6-dioxopiperazin-2-yl]propanoic acid.
What is the SMILES notation for 2-[(2R,5S)-4-benzyl-1,5-dimethyl-3,6-dioxopiperazin-2-yl]propanoic acid?
The canonical SMILES for 2-[(2R,5S)-4-benzyl-1,5-dimethyl-3,6-dioxopiperazin-2-yl]propanoic acid is CC(C(=O)O)[C@@H]1C(=O)N(Cc2ccccc2)[C@@H](C)C(=O)N1C.
What is the InChIKey of 2-[(2R,5S)-4-benzyl-1,5-dimethyl-3,6-dioxopiperazin-2-yl]propanoic acid?
The InChIKey is RLEMGNSHMIMIIE-QMDRTORHSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-10(16(21)22)13-15(20)18(11(2)14(19)17(13)3)9-12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3,(H,21,22)/t10?,11-,13+/m0/s1.
What are the key properties of 2-[(2R,5S)-4-benzyl-1,5-dimethyl-3,6-dioxopiperazin-2-yl]propanoic acid?
2-[(2R,5S)-4-benzyl-1,5-dimethyl-3,6-dioxopiperazin-2-yl]propanoic acid has a molecular weight of 304.35 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5S)-4-benzyl-1,5-dimethyl-3,6-dioxopiperazin-2-yl]propanoic acid is sourced from PubChem (CID 69096323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).