ethyl (2S)-2-(3,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-phenylpropanoate

C16H20N2O4 — CID 101253204

IUPACethyl (2S)-2-(3,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)N1C(=O)C(C)N(C)C1=O
InChIInChI=1S/C16H20N2O4/c1-4-22-15(20)13(10-12-8-6-5-7-9-12)18-14(19)11(2)17(3)16(18)21/h5-9,11,13H,4,10H2,1-3H3/t11?,13-/m0/s1
InChIKeyLSMNUILWPBNUQO-YUZLPWPTSA-N
MW304.35 g/mol
LogP1.44
Rot. Bonds5

About ethyl (2S)-2-(3,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-phenylpropanoate

ethyl (2S)-2-(3,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-phenylpropanoate (PubChem CID 101253204) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is ethyl (2S)-2-(3,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(3,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-phenylpropanoate
PubChem CID101253204
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Nameethyl (2S)-2-(3,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)N1C(=O)C(C)N(C)C1=O
InChIInChI=1S/C16H20N2O4/c1-4-22-15(20)13(10-12-8-6-5-7-9-12)18-14(19)11(2)17(3)16(18)21/h5-9,11,13H,4,10H2,1-3H3/t11?,13-/m0/s1
InChIKeyLSMNUILWPBNUQO-YUZLPWPTSA-N
XLogP1.44
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
ethyl 2-(3-amino-2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoate
CID 139636721
ethyl (2S)-2-[(4S)-4-methyl-2,5-dioxooxathiazolidin-3-yl]-3-phenylpropanoate
CID 11186012
ethyl (2R)-2-(3,4-dichloro-5-oxo-2H-pyrrol-1-yl)-3-phenylpropanoate
CID 135710932
2-ethoxyethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 24518121
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
ethyl 2-(1,3-dioxoisoindol-2-yl)-3-(4-isocyanatophenyl)propanoate
CID 169354571
ethyl 2-(3-oxo-1H-indazol-2-yl)-3-phenylpropanoate
CID 134085790
ethyl (2R)-2-benzyl-3-oxopentanoate
CID 102294334
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
2-benzyl-4-ethoxy-3-hydroxy-4-oxobutanoic acid
CID 22022904

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(3,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-(3,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-phenylpropanoate (CID 101253204) is ethyl (2S)-2-(3,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-(3,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-(3,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-phenylpropanoate is CCOC(=O)[C@H](Cc1ccccc1)N1C(=O)C(C)N(C)C1=O.
What is the InChIKey of ethyl (2S)-2-(3,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-phenylpropanoate?
The InChIKey is LSMNUILWPBNUQO-YUZLPWPTSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-4-22-15(20)13(10-12-8-6-5-7-9-12)18-14(19)11(2)17(3)16(18)21/h5-9,11,13H,4,10H2,1-3H3/t11?,13-/m0/s1.
What are the key properties of ethyl (2S)-2-(3,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-phenylpropanoate?
ethyl (2S)-2-(3,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-phenylpropanoate has a molecular weight of 304.35 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(3,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-3-phenylpropanoate is sourced from PubChem (CID 101253204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).