2-[4-methyl-2,5-dioxo-1-(piperazin-1-ylmethyl)imidazolidin-4-yl]butanoic acid

C13H22N4O4 — CID 118355128

IUPAC2-[4-methyl-2,5-dioxo-1-(piperazin-1-ylmethyl)imidazolidin-4-yl]butanoic acid
SMILESCCC(C(=O)O)C1(C)NC(=O)N(CN2CCNCC2)C1=O
InChIInChI=1S/C13H22N4O4/c1-3-9(10(18)19)13(2)11(20)17(12(21)15-13)8-16-6-4-14-5-7-16/h9,14H,3-8H2,1-2H3,(H,15,21)(H,18,19)
InChIKeyWMWBVMNKUNFBMW-UHFFFAOYSA-N
MW298.34 g/mol
LogP-0.73
Rot. Bonds5

About 2-[4-methyl-2,5-dioxo-1-(piperazin-1-ylmethyl)imidazolidin-4-yl]butanoic acid

2-[4-methyl-2,5-dioxo-1-(piperazin-1-ylmethyl)imidazolidin-4-yl]butanoic acid (PubChem CID 118355128) has the molecular formula C13H22N4O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-[4-methyl-2,5-dioxo-1-(piperazin-1-ylmethyl)imidazolidin-4-yl]butanoic acid.

Molecular Properties

Compound Name2-[4-methyl-2,5-dioxo-1-(piperazin-1-ylmethyl)imidazolidin-4-yl]butanoic acid
PubChem CID118355128
Molecular FormulaC13H22N4O4
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Name2-[4-methyl-2,5-dioxo-1-(piperazin-1-ylmethyl)imidazolidin-4-yl]butanoic acid
SMILESCCC(C(=O)O)C1(C)NC(=O)N(CN2CCNCC2)C1=O
InChIInChI=1S/C13H22N4O4/c1-3-9(10(18)19)13(2)11(20)17(12(21)15-13)8-16-6-4-14-5-7-16/h9,14H,3-8H2,1-2H3,(H,15,21)(H,18,19)
InChIKeyWMWBVMNKUNFBMW-UHFFFAOYSA-N
XLogP-0.73
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

alpha,1-Diethyl-2,5-dioxo-4-methyl-4-imidazolidineacetic acid ethyl ester
CID 20833911
2,5-Dioxo-alpha-ethyl-1-(2-hydroxyethyl)-4-methyl-4-imidazolidineacetic acid ethyl ester
CID 20833913
2,5-Dioxo-alpha-ethyl-4-methyl-1-propyl-4-imidazolidineacetic acid ethyl ester
CID 20833915
(3S)-4-(methylamino)-3-[methyl-[2-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)propanoyl]amino]-4-oxobutanoic acid
CID 59902387
(2S)-2-(2,5-dioxopyrrolidin-1-yl)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 68809282
3-(1-Amino-3-methoxy-3-oxopropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid
CID 70130147
3-(1-Amino-3-methoxy-3-oxopropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1-carboxylic acid
CID 70239716
(3S)-3-amino-4-[[(2S)-3-methyl-1-oxo-1-(piperidine-1-carbonylamino)butan-2-yl]amino]-4-oxobutanoic acid
CID 70354311
(3S)-3-[[(2S)-2,6-diaminohexanoyl]amino]-4-[[(2S)-3-methyl-1-oxo-1-(piperidine-1-carbonylamino)butan-2-yl]amino]-4-oxobutanoic acid
CID 70366072
3,3-Dimethyl-2-[4-methyl-2,5-dioxo-1-(piperazin-1-ylmethyl)imidazolidin-4-yl]butanoic acid
CID 90030677
2-[4-Methyl-2,5-dioxo-1-(piperazin-1-ylmethyl)imidazolidin-4-yl]acetic acid
CID 90031107
2,4-Dioxo-1,3,8-triazaspiro[4.5]decane-6-carboxylic acid
CID 123591962

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2,5-dioxo-1-(piperazin-1-ylmethyl)imidazolidin-4-yl]butanoic acid?
The IUPAC name of 2-[4-methyl-2,5-dioxo-1-(piperazin-1-ylmethyl)imidazolidin-4-yl]butanoic acid (CID 118355128) is 2-[4-methyl-2,5-dioxo-1-(piperazin-1-ylmethyl)imidazolidin-4-yl]butanoic acid.
What is the SMILES notation for 2-[4-methyl-2,5-dioxo-1-(piperazin-1-ylmethyl)imidazolidin-4-yl]butanoic acid?
The canonical SMILES for 2-[4-methyl-2,5-dioxo-1-(piperazin-1-ylmethyl)imidazolidin-4-yl]butanoic acid is CCC(C(=O)O)C1(C)NC(=O)N(CN2CCNCC2)C1=O.
What is the InChIKey of 2-[4-methyl-2,5-dioxo-1-(piperazin-1-ylmethyl)imidazolidin-4-yl]butanoic acid?
The InChIKey is WMWBVMNKUNFBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O4/c1-3-9(10(18)19)13(2)11(20)17(12(21)15-13)8-16-6-4-14-5-7-16/h9,14H,3-8H2,1-2H3,(H,15,21)(H,18,19).
What are the key properties of 2-[4-methyl-2,5-dioxo-1-(piperazin-1-ylmethyl)imidazolidin-4-yl]butanoic acid?
2-[4-methyl-2,5-dioxo-1-(piperazin-1-ylmethyl)imidazolidin-4-yl]butanoic acid has a molecular weight of 298.34 g/mol, XLogP of -0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2,5-dioxo-1-(piperazin-1-ylmethyl)imidazolidin-4-yl]butanoic acid is sourced from PubChem (CID 118355128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).