tert-butyl (2R)-3-(2,2-dimethyl-3-oxido-5-oxoimidazol-3-ium-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C17H29N3O6 — CID 162407315

IUPACtert-butyl (2R)-3-(2,2-dimethyl-3-oxido-5-oxoimidazol-3-ium-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@H](CN1C(=O)C=[N+]([O-])C1(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H29N3O6/c1-15(2,3)25-13(22)11(18-14(23)26-16(4,5)6)9-19-12(21)10-20(24)17(19,7)8/h10-11H,9H2,1-8H3,(H,18,23)/t11-/m1/s1
InChIKeySPAHPNWNSWJAOI-LLVKDONJSA-N
MW371.43 g/mol
LogP1.38
Rot. Bonds4

About tert-butyl (2R)-3-(2,2-dimethyl-3-oxido-5-oxoimidazol-3-ium-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

tert-butyl (2R)-3-(2,2-dimethyl-3-oxido-5-oxoimidazol-3-ium-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 162407315) has the molecular formula C17H29N3O6 and a molecular weight of 371.43 g/mol. Its IUPAC name is tert-butyl (2R)-3-(2,2-dimethyl-3-oxido-5-oxoimidazol-3-ium-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-3-(2,2-dimethyl-3-oxido-5-oxoimidazol-3-ium-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID162407315
Molecular FormulaC17H29N3O6
Molecular Weight371.43 g/mol
Exact Mass371.21
IUPAC Nametert-butyl (2R)-3-(2,2-dimethyl-3-oxido-5-oxoimidazol-3-ium-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@H](CN1C(=O)C=[N+]([O-])C1(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H29N3O6/c1-15(2,3)25-13(22)11(18-14(23)26-16(4,5)6)9-19-12(21)10-20(24)17(19,7)8/h10-11H,9H2,1-8H3,(H,18,23)/t11-/m1/s1
InChIKeySPAHPNWNSWJAOI-LLVKDONJSA-N
XLogP1.38
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-3-(2,2-dimethyl-3-oxido-5-oxoimidazol-3-ium-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of tert-butyl (2R)-3-(2,2-dimethyl-3-oxido-5-oxoimidazol-3-ium-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 162407315) is tert-butyl (2R)-3-(2,2-dimethyl-3-oxido-5-oxoimidazol-3-ium-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for tert-butyl (2R)-3-(2,2-dimethyl-3-oxido-5-oxoimidazol-3-ium-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for tert-butyl (2R)-3-(2,2-dimethyl-3-oxido-5-oxoimidazol-3-ium-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)N[C@H](CN1C(=O)C=[N+]([O-])C1(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-3-(2,2-dimethyl-3-oxido-5-oxoimidazol-3-ium-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is SPAHPNWNSWJAOI-LLVKDONJSA-N. The full InChI is InChI=1S/C17H29N3O6/c1-15(2,3)25-13(22)11(18-14(23)26-16(4,5)6)9-19-12(21)10-20(24)17(19,7)8/h10-11H,9H2,1-8H3,(H,18,23)/t11-/m1/s1.
What are the key properties of tert-butyl (2R)-3-(2,2-dimethyl-3-oxido-5-oxoimidazol-3-ium-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
tert-butyl (2R)-3-(2,2-dimethyl-3-oxido-5-oxoimidazol-3-ium-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 371.43 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-3-(2,2-dimethyl-3-oxido-5-oxoimidazol-3-ium-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 162407315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).