[2-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] (E)-but-2-enoate

C18H21N3O5 — CID 9081055

IUPAC[2-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)NN1C(=O)N[C@@](C)(CCc2ccccc2)C1=O
InChIInChI=1S/C18H21N3O5/c1-3-7-15(23)26-12-14(22)20-21-16(24)18(2,19-17(21)25)11-10-13-8-5-4-6-9-13/h3-9H,10-12H2,1-2H3,(H,19,25)(H,20,22)/b7-3+/t18-/m0/s1
InChIKeyYARVYQVOMSRMOZ-JGIVAVPZSA-N
MW359.38 g/mol
LogP1.08
Rot. Bonds7

About [2-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] (E)-but-2-enoate

[2-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] (E)-but-2-enoate (PubChem CID 9081055) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is [2-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[2-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] (E)-but-2-enoate
PubChem CID9081055
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name[2-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)NN1C(=O)N[C@@](C)(CCc2ccccc2)C1=O
InChIInChI=1S/C18H21N3O5/c1-3-7-15(23)26-12-14(22)20-21-16(24)18(2,19-17(21)25)11-10-13-8-5-4-6-9-13/h3-9H,10-12H2,1-2H3,(H,19,25)(H,20,22)/b7-3+/t18-/m0/s1
InChIKeyYARVYQVOMSRMOZ-JGIVAVPZSA-N
XLogP1.08
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] 3-phenylpropanoate
CID 9016403
[2-[[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] 2-ethoxyacetate
CID 9289686
[2-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] 4-methylbenzoate
CID 9018249
[2-[[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] 3-methylbenzoate
CID 9290607
[2-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] 3-methylbenzoate
CID 9290608
N-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]butanamide
CID 136513403
[2-[[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 9346853
[2-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 8646431
[2-[[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] (2R)-oxolane-2-carboxylate
CID 8808234
N-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]benzamide
CID 31435198
2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide
CID 8695250
N-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-2-piperidin-1-ylacetamide
CID 18087188

Frequently Asked Questions

What is the IUPAC name of [2-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] (E)-but-2-enoate?
The IUPAC name of [2-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] (E)-but-2-enoate (CID 9081055) is [2-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] (E)-but-2-enoate.
What is the SMILES notation for [2-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] (E)-but-2-enoate?
The canonical SMILES for [2-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] (E)-but-2-enoate is C/C=C/C(=O)OCC(=O)NN1C(=O)N[C@@](C)(CCc2ccccc2)C1=O.
What is the InChIKey of [2-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] (E)-but-2-enoate?
The InChIKey is YARVYQVOMSRMOZ-JGIVAVPZSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-3-7-15(23)26-12-14(22)20-21-16(24)18(2,19-17(21)25)11-10-13-8-5-4-6-9-13/h3-9H,10-12H2,1-2H3,(H,19,25)(H,20,22)/b7-3+/t18-/m0/s1.
What are the key properties of [2-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] (E)-but-2-enoate?
[2-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] (E)-but-2-enoate has a molecular weight of 359.38 g/mol, XLogP of 1.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] (E)-but-2-enoate is sourced from PubChem (CID 9081055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).