[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate

C19H32N4O6 — CID 8982311

IUPAC[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate
SMILESCCCC1(CCC)NC(=O)N(CC(=O)O[C@@H](C)C(=O)NC(=O)NC(C)(C)C)C1=O
InChIInChI=1S/C19H32N4O6/c1-7-9-19(10-8-2)15(26)23(17(28)22-19)11-13(24)29-12(3)14(25)20-16(27)21-18(4,5)6/h12H,7-11H2,1-6H3,(H,22,28)(H2,20,21,25,27)/t12-/m0/s1
InChIKeyJQBOJHMLXXQHIM-LBPRGKRZSA-N
MW412.49 g/mol
LogP1.43
Rot. Bonds8

About [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate

[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate (PubChem CID 8982311) has the molecular formula C19H32N4O6 and a molecular weight of 412.49 g/mol. Its IUPAC name is [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate
PubChem CID8982311
Molecular FormulaC19H32N4O6
Molecular Weight412.49 g/mol
Exact Mass412.23
IUPAC Name[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate
SMILESCCCC1(CCC)NC(=O)N(CC(=O)O[C@@H](C)C(=O)NC(=O)NC(C)(C)C)C1=O
InChIInChI=1S/C19H32N4O6/c1-7-9-19(10-8-2)15(26)23(17(28)22-19)11-13(24)29-12(3)14(25)20-16(27)21-18(4,5)6/h12H,7-11H2,1-6H3,(H,22,28)(H2,20,21,25,27)/t12-/m0/s1
InChIKeyJQBOJHMLXXQHIM-LBPRGKRZSA-N
XLogP1.43
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate
CID 8982136
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate
CID 8982234
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate
CID 7617460
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate
CID 8982182
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 2486999
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7691299
[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate
CID 8982293
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 8565941
[1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 47093841
2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)-N-(2-methylpropyl)acetamide
CID 7241972
2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 51883733
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate?
The IUPAC name of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate (CID 8982311) is [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate.
What is the SMILES notation for [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate?
The canonical SMILES for [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate is CCCC1(CCC)NC(=O)N(CC(=O)O[C@@H](C)C(=O)NC(=O)NC(C)(C)C)C1=O.
What is the InChIKey of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate?
The InChIKey is JQBOJHMLXXQHIM-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H32N4O6/c1-7-9-19(10-8-2)15(26)23(17(28)22-19)11-13(24)29-12(3)14(25)20-16(27)21-18(4,5)6/h12H,7-11H2,1-6H3,(H,22,28)(H2,20,21,25,27)/t12-/m0/s1.
What are the key properties of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate?
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate has a molecular weight of 412.49 g/mol, XLogP of 1.43, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate is sourced from PubChem (CID 8982311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).