3-[4-methyl-2,5-dioxo-4-(1H-pyrrol-3-yl)imidazolidin-1-yl]propanoic acid

C11H13N3O4 — CID 82297734

IUPAC3-[4-methyl-2,5-dioxo-4-(1H-pyrrol-3-yl)imidazolidin-1-yl]propanoic acid
SMILESCC1(c2cc[nH]c2)NC(=O)N(CCC(=O)O)C1=O
InChIInChI=1S/C11H13N3O4/c1-11(7-2-4-12-6-7)9(17)14(10(18)13-11)5-3-8(15)16/h2,4,6,12H,3,5H2,1H3,(H,13,18)(H,15,16)
InChIKeyNWYWATUMQKDXAJ-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.26
Rot. Bonds4

About 3-[4-methyl-2,5-dioxo-4-(1H-pyrrol-3-yl)imidazolidin-1-yl]propanoic acid

3-[4-methyl-2,5-dioxo-4-(1H-pyrrol-3-yl)imidazolidin-1-yl]propanoic acid (PubChem CID 82297734) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is 3-[4-methyl-2,5-dioxo-4-(1H-pyrrol-3-yl)imidazolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-methyl-2,5-dioxo-4-(1H-pyrrol-3-yl)imidazolidin-1-yl]propanoic acid
PubChem CID82297734
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name3-[4-methyl-2,5-dioxo-4-(1H-pyrrol-3-yl)imidazolidin-1-yl]propanoic acid
SMILESCC1(c2cc[nH]c2)NC(=O)N(CCC(=O)O)C1=O
InChIInChI=1S/C11H13N3O4/c1-11(7-2-4-12-6-7)9(17)14(10(18)13-11)5-3-8(15)16/h2,4,6,12H,3,5H2,1H3,(H,13,18)(H,15,16)
InChIKeyNWYWATUMQKDXAJ-UHFFFAOYSA-N
XLogP0.26
TPSA102.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methyl-2,5-dioxo-4-pyridin-2-ylimidazolidin-1-yl)propanoic acid
CID 82148086
(5R)-5-methyl-3-(3-oxobutyl)-5-(4-propan-2-ylphenyl)imidazolidine-2,4-dione
CID 7571644
2-[(4R)-4-(4-aminophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 70246599
2-[(4S)-4-(4-aminophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 70246600
3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-(1H-pyrrol-3-ylmethyl)propanamide
CID 106385438
3-(3-hydroxy-3-methylbutyl)-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 111825021
2-[(4S)-4-methyl-2,5-dioxo-4-(4-propan-2-ylphenyl)imidazolidin-1-yl]acetic acid
CID 30054775
3-[[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-methylamino]propanoic acid
CID 119362736
5-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid
CID 28971868
2-[(4S)-4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 25323209
3-[4-(6-methoxynaphthalen-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propanamide
CID 45354786
2-[(4R)-4-(4-chloro-3-methylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 94752282

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-2,5-dioxo-4-(1H-pyrrol-3-yl)imidazolidin-1-yl]propanoic acid?
The IUPAC name of 3-[4-methyl-2,5-dioxo-4-(1H-pyrrol-3-yl)imidazolidin-1-yl]propanoic acid (CID 82297734) is 3-[4-methyl-2,5-dioxo-4-(1H-pyrrol-3-yl)imidazolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-methyl-2,5-dioxo-4-(1H-pyrrol-3-yl)imidazolidin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-methyl-2,5-dioxo-4-(1H-pyrrol-3-yl)imidazolidin-1-yl]propanoic acid is CC1(c2cc[nH]c2)NC(=O)N(CCC(=O)O)C1=O.
What is the InChIKey of 3-[4-methyl-2,5-dioxo-4-(1H-pyrrol-3-yl)imidazolidin-1-yl]propanoic acid?
The InChIKey is NWYWATUMQKDXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-11(7-2-4-12-6-7)9(17)14(10(18)13-11)5-3-8(15)16/h2,4,6,12H,3,5H2,1H3,(H,13,18)(H,15,16).
What are the key properties of 3-[4-methyl-2,5-dioxo-4-(1H-pyrrol-3-yl)imidazolidin-1-yl]propanoic acid?
3-[4-methyl-2,5-dioxo-4-(1H-pyrrol-3-yl)imidazolidin-1-yl]propanoic acid has a molecular weight of 251.24 g/mol, XLogP of 0.26, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-2,5-dioxo-4-(1H-pyrrol-3-yl)imidazolidin-1-yl]propanoic acid is sourced from PubChem (CID 82297734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).