(2R)-2-[4-[(Z)-[1-(2-anilino-2-oxoethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoic acid

C22H21N3O7 — CID 126016097

IUPAC(2R)-2-[4-[(Z)-[1-(2-anilino-2-oxoethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
SMILESCOc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccccc3)C2=O)ccc1O[C@H](C)C(=O)O
InChIInChI=1S/C22H21N3O7/c1-13(21(28)29)32-17-9-8-14(11-18(17)31-2)10-16-20(27)25(22(30)24-16)12-19(26)23-15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,23,26)(H,24,30)(H,28,29)/b16-10-/t13-/m1/s1
InChIKeyAOGZDTDTZURUPT-YDRQLGOLSA-N
MW439.42 g/mol
LogP2.08
Rot. Bonds8

About (2R)-2-[4-[(Z)-[1-(2-anilino-2-oxoethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoic acid

(2R)-2-[4-[(Z)-[1-(2-anilino-2-oxoethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoic acid (PubChem CID 126016097) has the molecular formula C22H21N3O7 and a molecular weight of 439.42 g/mol. Its IUPAC name is (2R)-2-[4-[(Z)-[1-(2-anilino-2-oxoethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-[(Z)-[1-(2-anilino-2-oxoethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
PubChem CID126016097
Molecular FormulaC22H21N3O7
Molecular Weight439.42 g/mol
Exact Mass439.14
IUPAC Name(2R)-2-[4-[(Z)-[1-(2-anilino-2-oxoethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
SMILESCOc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccccc3)C2=O)ccc1O[C@H](C)C(=O)O
InChIInChI=1S/C22H21N3O7/c1-13(21(28)29)32-17-9-8-14(11-18(17)31-2)10-16-20(27)25(22(30)24-16)12-19(26)23-15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,23,26)(H,24,30)(H,28,29)/b16-10-/t13-/m1/s1
InChIKeyAOGZDTDTZURUPT-YDRQLGOLSA-N
XLogP2.08
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-[4-[(Z)-[1-(2-anilino-2-oxoethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoic acid with MolForge

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Related Compounds

(2R)-2-[2-methoxy-4-[(Z)-[1-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid
CID 126019746
(2R)-2-[4-[(Z)-[1-[2-(4-chloroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoate
CID 2175604
2-[(4E)-4-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 126030388
2-[(4E)-4-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 126240337
(2R)-2-[4-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 7325161
(2R)-2-[4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 26364975
2-[2-methoxy-4-[(Z)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]propanoic acid
CID 171983871
2-[(4Z)-4-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-phenylacetamide
CID 41301263
2-[4-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 3930443
2-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 6491916
3-[[2-methoxy-4-[[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 3433209
N-(2-methoxyphenyl)-2-[(4E)-4-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 126246862

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(Z)-[1-(2-anilino-2-oxoethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoic acid?
The IUPAC name of (2R)-2-[4-[(Z)-[1-(2-anilino-2-oxoethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoic acid (CID 126016097) is (2R)-2-[4-[(Z)-[1-(2-anilino-2-oxoethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[4-[(Z)-[1-(2-anilino-2-oxoethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[4-[(Z)-[1-(2-anilino-2-oxoethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoic acid is COc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccccc3)C2=O)ccc1O[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[4-[(Z)-[1-(2-anilino-2-oxoethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoic acid?
The InChIKey is AOGZDTDTZURUPT-YDRQLGOLSA-N. The full InChI is InChI=1S/C22H21N3O7/c1-13(21(28)29)32-17-9-8-14(11-18(17)31-2)10-16-20(27)25(22(30)24-16)12-19(26)23-15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,23,26)(H,24,30)(H,28,29)/b16-10-/t13-/m1/s1.
What are the key properties of (2R)-2-[4-[(Z)-[1-(2-anilino-2-oxoethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoic acid?
(2R)-2-[4-[(Z)-[1-(2-anilino-2-oxoethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoic acid has a molecular weight of 439.42 g/mol, XLogP of 2.08, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(Z)-[1-(2-anilino-2-oxoethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 126016097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).