dimethyl 2-[(2R)-1-[(5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-1-oxobutan-2-yl]propanedioate

C18H28N2O8 — CID 10573061

IUPACdimethyl 2-[(2R)-1-[(5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-1-oxobutan-2-yl]propanedioate
SMILESCC[C@@H](C(=O)N1C(=O)N(C)C[C@H]1C(=O)OC(C)(C)C)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C18H28N2O8/c1-8-10(12(15(23)26-6)16(24)27-7)13(21)20-11(9-19(5)17(20)25)14(22)28-18(2,3)4/h10-12H,8-9H2,1-7H3/t10-,11+/m1/s1
InChIKeySEYWSQDMCZAMKU-MNOVXSKESA-N
MW400.43 g/mol
LogP0.58
Rot. Bonds6

About dimethyl 2-[(2R)-1-[(5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-1-oxobutan-2-yl]propanedioate

dimethyl 2-[(2R)-1-[(5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-1-oxobutan-2-yl]propanedioate (PubChem CID 10573061) has the molecular formula C18H28N2O8 and a molecular weight of 400.43 g/mol. Its IUPAC name is dimethyl 2-[(2R)-1-[(5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-1-oxobutan-2-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2R)-1-[(5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-1-oxobutan-2-yl]propanedioate
PubChem CID10573061
Molecular FormulaC18H28N2O8
Molecular Weight400.43 g/mol
Exact Mass400.18
IUPAC Namedimethyl 2-[(2R)-1-[(5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-1-oxobutan-2-yl]propanedioate
SMILESCC[C@@H](C(=O)N1C(=O)N(C)C[C@H]1C(=O)OC(C)(C)C)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C18H28N2O8/c1-8-10(12(15(23)26-6)16(24)27-7)13(21)20-11(9-19(5)17(20)25)14(22)28-18(2,3)4/h10-12H,8-9H2,1-7H3/t10-,11+/m1/s1
InChIKeySEYWSQDMCZAMKU-MNOVXSKESA-N
XLogP0.58
TPSA119.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(2S)-4-methyl-1-[(5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-1-oxopentan-2-yl]propanedioate
CID 10836280
dimethyl 2-[(2S)-1-[(5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]propanedioate
CID 10504254
2-[(2R)-4-methyl-1-[(5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-1-oxopentan-2-yl]propanedioic acid
CID 11795258
tert-butyl (4S)-1-methyl-2-oxo-3-[(2S)-2-(prop-2-enylamino)propanoyl]imidazolidine-4-carboxylate
CID 134917741
tert-butyl (4S)-3-(2,4-dibromobutanoyl)-1-methyl-2-oxoimidazolidine-4-carboxylate
CID 10836259
tert-butyl (4S)-3-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylate
CID 14801864
tert-butyl (4S)-3-[(2S)-2-(benzylamino)-2-phenylacetyl]-1-methyl-2-oxoimidazolidine-4-carboxylate
CID 10949913
tert-butyl (2S)-1-[(2R)-2-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate
CID 59908492
3-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid;2-[[1-(5-ethoxycarbonyl-3-methyl-2-oxoimidazolidin-1-yl)-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;2-[[1-(5-methoxycarbonyl-3-methyl-2-oxoimidazolidin-1-yl)-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid;(4S)-3-[(2S)-2-[[(2S)-1-methoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid
CID 158702846
tert-butyl 1-(ethoxymethyl)aziridine-2-carboxylate
CID 11356127
4-O-tert-butyl 1-O-methyl 3-ethyl-2-hexylbutanedioate
CID 175587148
(4S)-3-[(2S)-2-[[(2S)-4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid
CID 156773009

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2R)-1-[(5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-1-oxobutan-2-yl]propanedioate?
The IUPAC name of dimethyl 2-[(2R)-1-[(5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-1-oxobutan-2-yl]propanedioate (CID 10573061) is dimethyl 2-[(2R)-1-[(5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-1-oxobutan-2-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2R)-1-[(5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-1-oxobutan-2-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(2R)-1-[(5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-1-oxobutan-2-yl]propanedioate is CC[C@@H](C(=O)N1C(=O)N(C)C[C@H]1C(=O)OC(C)(C)C)C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2R)-1-[(5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-1-oxobutan-2-yl]propanedioate?
The InChIKey is SEYWSQDMCZAMKU-MNOVXSKESA-N. The full InChI is InChI=1S/C18H28N2O8/c1-8-10(12(15(23)26-6)16(24)27-7)13(21)20-11(9-19(5)17(20)25)14(22)28-18(2,3)4/h10-12H,8-9H2,1-7H3/t10-,11+/m1/s1.
What are the key properties of dimethyl 2-[(2R)-1-[(5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-1-oxobutan-2-yl]propanedioate?
dimethyl 2-[(2R)-1-[(5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-1-oxobutan-2-yl]propanedioate has a molecular weight of 400.43 g/mol, XLogP of 0.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2R)-1-[(5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-1-oxobutan-2-yl]propanedioate is sourced from PubChem (CID 10573061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).