3-[3-[[3-(3-cyclopentyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]methyl]phenyl]propanoic acid

C21H28N2O5 — CID 12788657

IUPAC3-[3-[[3-(3-cyclopentyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(CC2C(=O)NC(=O)N2CCC(O)C2CCCC2)c1
InChIInChI=1S/C21H28N2O5/c24-18(16-6-1-2-7-16)10-11-23-17(20(27)22-21(23)28)13-15-5-3-4-14(12-15)8-9-19(25)26/h3-5,12,16-18,24H,1-2,6-11,13H2,(H,25,26)(H,22,27,28)
InChIKeyFOQDRTQQLAKBHK-UHFFFAOYSA-N
MW388.46 g/mol
LogP2.11
Rot. Bonds9

About 3-[3-[[3-(3-cyclopentyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]methyl]phenyl]propanoic acid

3-[3-[[3-(3-cyclopentyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]methyl]phenyl]propanoic acid (PubChem CID 12788657) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is 3-[3-[[3-(3-cyclopentyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[3-(3-cyclopentyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]methyl]phenyl]propanoic acid
PubChem CID12788657
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name3-[3-[[3-(3-cyclopentyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(CC2C(=O)NC(=O)N2CCC(O)C2CCCC2)c1
InChIInChI=1S/C21H28N2O5/c24-18(16-6-1-2-7-16)10-11-23-17(20(27)22-21(23)28)13-15-5-3-4-14(12-15)8-9-19(25)26/h3-5,12,16-18,24H,1-2,6-11,13H2,(H,25,26)(H,22,27,28)
InChIKeyFOQDRTQQLAKBHK-UHFFFAOYSA-N
XLogP2.11
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-(3-cyclopentyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[3-(3-cyclopentyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]methyl]phenyl]propanoic acid (CID 12788657) is 3-[3-[[3-(3-cyclopentyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[3-(3-cyclopentyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[3-(3-cyclopentyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]methyl]phenyl]propanoic acid is O=C(O)CCc1cccc(CC2C(=O)NC(=O)N2CCC(O)C2CCCC2)c1.
What is the InChIKey of 3-[3-[[3-(3-cyclopentyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]methyl]phenyl]propanoic acid?
The InChIKey is FOQDRTQQLAKBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5/c24-18(16-6-1-2-7-16)10-11-23-17(20(27)22-21(23)28)13-15-5-3-4-14(12-15)8-9-19(25)26/h3-5,12,16-18,24H,1-2,6-11,13H2,(H,25,26)(H,22,27,28).
What are the key properties of 3-[3-[[3-(3-cyclopentyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]methyl]phenyl]propanoic acid?
3-[3-[[3-(3-cyclopentyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]methyl]phenyl]propanoic acid has a molecular weight of 388.46 g/mol, XLogP of 2.11, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-(3-cyclopentyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 12788657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).