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

C23H30N2O8 — CID 10504254

IUPACdimethyl 2-[(2S)-1-[(5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H](Cc1ccccc1)C(=O)N1C(=O)N(C)C[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C23H30N2O8/c1-23(2,3)33-19(27)16-13-24(4)22(30)25(16)18(26)15(12-14-10-8-7-9-11-14)17(20(28)31-5)21(29)32-6/h7-11,15-17H,12-13H2,1-6H3/t15-,16-/m0/s1
InChIKeySCQOMFWMHTVTFA-HOTGVXAUSA-N
MW462.50 g/mol
LogP1.41
Rot. Bonds7

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

dimethyl 2-[(2S)-1-[(5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]propanedioate (PubChem CID 10504254) has the molecular formula C23H30N2O8 and a molecular weight of 462.50 g/mol. Its IUPAC name is dimethyl 2-[(2S)-1-[(5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2S)-1-[(5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]propanedioate
PubChem CID10504254
Molecular FormulaC23H30N2O8
Molecular Weight462.50 g/mol
Exact Mass462.20
IUPAC Namedimethyl 2-[(2S)-1-[(5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H](Cc1ccccc1)C(=O)N1C(=O)N(C)C[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C23H30N2O8/c1-23(2,3)33-19(27)16-13-24(4)22(30)25(16)18(26)15(12-14-10-8-7-9-11-14)17(20(28)31-5)21(29)32-6/h7-11,15-17H,12-13H2,1-6H3/t15-,16-/m0/s1
InChIKeySCQOMFWMHTVTFA-HOTGVXAUSA-N
XLogP1.41
TPSA119.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 51.41
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-[(2R)-1-[(5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-1-oxobutan-2-yl]propanedioate
CID 10573061
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
tert-butyl (4S)-3-[(2S)-2-(benzylamino)-2-phenylacetyl]-1-methyl-2-oxoimidazolidine-4-carboxylate
CID 10949913
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
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)-3-(2,4-dibromobutanoyl)-1-methyl-2-oxoimidazolidine-4-carboxylate
CID 10836259
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
benzyl (4S)-1-methyl-2-oxo-3-[(2S)-2-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]propanoyl]imidazolidine-4-carboxylate
CID 14801869
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
2-O-tert-butyl 1-O,1-O-dimethyl (2R)-3-[benzyl(methyl)amino]propane-1,1,2-tricarboxylate
CID 121345421
1-O-benzyl 5-O-tert-butyl 3-(2-ethoxy-2-oxoethyl)-2-oxoimidazolidine-1,5-dicarboxylate
CID 20748905
tert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate
CID 100968642

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2S)-1-[(5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]propanedioate?
The IUPAC name of 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) is dimethyl 2-[(2S)-1-[(5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2S)-1-[(5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(2S)-1-[(5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]propanedioate is COC(=O)C(C(=O)OC)[C@H](Cc1ccccc1)C(=O)N1C(=O)N(C)C[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of dimethyl 2-[(2S)-1-[(5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]propanedioate?
The InChIKey is SCQOMFWMHTVTFA-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H30N2O8/c1-23(2,3)33-19(27)16-13-24(4)22(30)25(16)18(26)15(12-14-10-8-7-9-11-14)17(20(28)31-5)21(29)32-6/h7-11,15-17H,12-13H2,1-6H3/t15-,16-/m0/s1.
What are the key properties of dimethyl 2-[(2S)-1-[(5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]propanedioate?
dimethyl 2-[(2S)-1-[(5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]propanedioate has a molecular weight of 462.50 g/mol, XLogP of 1.41, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2S)-1-[(5S)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoimidazolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]propanedioate is sourced from PubChem (CID 10504254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).