(2S)-2-[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]propanoic acid

C13H12N2O5 — CID 963234

IUPAC(2S)-2-[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]propanoic acid
SMILESC[C@H](Oc1ccc(/C=C2/NC(=O)NC2=O)cc1)C(=O)O
InChIInChI=1S/C13H12N2O5/c1-7(12(17)18)20-9-4-2-8(3-5-9)6-10-11(16)15-13(19)14-10/h2-7H,1H3,(H,17,18)(H2,14,15,16,19)/b10-6+/t7-/m0/s1
InChIKeyOWTWMCDGDJMLEM-FSEMZKDTSA-N
MW276.25 g/mol
LogP0.72
Rot. Bonds4

About (2S)-2-[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]propanoic acid

(2S)-2-[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]propanoic acid (PubChem CID 963234) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is (2S)-2-[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]propanoic acid
PubChem CID963234
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name(2S)-2-[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]propanoic acid
SMILESC[C@H](Oc1ccc(/C=C2/NC(=O)NC2=O)cc1)C(=O)O
InChIInChI=1S/C13H12N2O5/c1-7(12(17)18)20-9-4-2-8(3-5-9)6-10-11(16)15-13(19)14-10/h2-7H,1H3,(H,17,18)(H2,14,15,16,19)/b10-6+/t7-/m0/s1
InChIKeyOWTWMCDGDJMLEM-FSEMZKDTSA-N
XLogP0.72
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid
CID 2897357
2-[4-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]propanoic acid
CID 2892329
(2R)-2-[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]propanoic acid
CID 1121557
2-[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]propanoic acid
CID 2913352
2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]propanoic acid
CID 168598310
N-[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenyl]acetamide
CID 6378980
4-[[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 2913811
(5E)-5-[(4-hydroxyphenyl)methylidene]imidazolidine-2,4-dione
CID 727382
(5Z)-5-[(4-methylphenyl)methylidene]imidazolidine-2,4-dione
CID 697033
2-[4-[(Z)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 44714939
2-[4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 5350434
2-(4-fluorophenoxy)propanoic acid
CID 3872140

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]propanoic acid (CID 963234) is (2S)-2-[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]propanoic acid is C[C@H](Oc1ccc(/C=C2/NC(=O)NC2=O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]propanoic acid?
The InChIKey is OWTWMCDGDJMLEM-FSEMZKDTSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-7(12(17)18)20-9-4-2-8(3-5-9)6-10-11(16)15-13(19)14-10/h2-7H,1H3,(H,17,18)(H2,14,15,16,19)/b10-6+/t7-/m0/s1.
What are the key properties of (2S)-2-[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]propanoic acid?
(2S)-2-[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]propanoic acid has a molecular weight of 276.25 g/mol, XLogP of 0.72, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]propanoic acid is sourced from PubChem (CID 963234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).