[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate

C22H31N3O5 — CID 7691303

IUPAC[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
SMILESCCC1(CC)NC(=O)N(CC(=O)O[C@@H](C)C(=O)Nc2c(C)cccc2C(C)C)C1=O
InChIInChI=1S/C22H31N3O5/c1-7-22(8-2)20(28)25(21(29)24-22)12-17(26)30-15(6)19(27)23-18-14(5)10-9-11-16(18)13(3)4/h9-11,13,15H,7-8,12H2,1-6H3,(H,23,27)(H,24,29)/t15-/m0/s1
InChIKeyQUGJRPIVHFZXMZ-HNNXBMFYSA-N
MW417.51 g/mol
LogP3.10
Rot. Bonds8

About [(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate

[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate (PubChem CID 7691303) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is [(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
PubChem CID7691303
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Name[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
SMILESCCC1(CC)NC(=O)N(CC(=O)O[C@@H](C)C(=O)Nc2c(C)cccc2C(C)C)C1=O
InChIInChI=1S/C22H31N3O5/c1-7-22(8-2)20(28)25(21(29)24-22)12-17(26)30-15(6)19(27)23-18-14(5)10-9-11-16(18)13(3)4/h9-11,13,15H,7-8,12H2,1-6H3,(H,23,27)(H,24,29)/t15-/m0/s1
InChIKeyQUGJRPIVHFZXMZ-HNNXBMFYSA-N
XLogP3.10
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7691427
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 8888300
[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 51473993
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7691299
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 47094477
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 11934546
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate
CID 8982182
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7691269
[1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 47093841
[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793552
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7691261
[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 8957762

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate?
The IUPAC name of [(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate (CID 7691303) is [(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate.
What is the SMILES notation for [(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate?
The canonical SMILES for [(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate is CCC1(CC)NC(=O)N(CC(=O)O[C@@H](C)C(=O)Nc2c(C)cccc2C(C)C)C1=O.
What is the InChIKey of [(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate?
The InChIKey is QUGJRPIVHFZXMZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H31N3O5/c1-7-22(8-2)20(28)25(21(29)24-22)12-17(26)30-15(6)19(27)23-18-14(5)10-9-11-16(18)13(3)4/h9-11,13,15H,7-8,12H2,1-6H3,(H,23,27)(H,24,29)/t15-/m0/s1.
What are the key properties of [(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate?
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate has a molecular weight of 417.51 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate is sourced from PubChem (CID 7691303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).