2-methyl-2-[(methyliminomethylamino)oxycarbonylamino]propanoic acid;(5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate

C15H23N7O9S — CID 142470599

IUPAC2-methyl-2-[(methyliminomethylamino)oxycarbonylamino]propanoic acid;(5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate
SMILESC/N=C/NOC(=O)NC(C)(C)C(=O)O.Cn1ncc2c1CN1CC2N(OS(=O)(=O)O)C1=O
InChIInChI=1S/C8H10N4O5S.C7H13N3O4/c1-10-6-3-11-4-7(5(6)2-9-10)12(8(11)13)17-18(14,15)16;1-7(2,5(11)12)10-6(13)14-9-4-8-3/h2,7H,3-4H2,1H3,(H,14,15,16);4H,1-3H3,(H,8,9)(H,10,13)(H,11,12)
InChIKeyUOTSEXDONICNLW-UHFFFAOYSA-N
MW477.46 g/mol
LogP-0.81
Rot. Bonds6

About 2-methyl-2-[(methyliminomethylamino)oxycarbonylamino]propanoic acid;(5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate

2-methyl-2-[(methyliminomethylamino)oxycarbonylamino]propanoic acid;(5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate (PubChem CID 142470599) has the molecular formula C15H23N7O9S and a molecular weight of 477.46 g/mol. Its IUPAC name is 2-methyl-2-[(methyliminomethylamino)oxycarbonylamino]propanoic acid;(5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate.

Molecular Properties

Compound Name2-methyl-2-[(methyliminomethylamino)oxycarbonylamino]propanoic acid;(5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate
PubChem CID142470599
Molecular FormulaC15H23N7O9S
Molecular Weight477.46 g/mol
Exact Mass477.13
IUPAC Name2-methyl-2-[(methyliminomethylamino)oxycarbonylamino]propanoic acid;(5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate
SMILESC/N=C/NOC(=O)NC(C)(C)C(=O)O.Cn1ncc2c1CN1CC2N(OS(=O)(=O)O)C1=O
InChIInChI=1S/C8H10N4O5S.C7H13N3O4/c1-10-6-3-11-4-7(5(6)2-9-10)12(8(11)13)17-18(14,15)16;1-7(2,5(11)12)10-6(13)14-9-4-8-3/h2,7H,3-4H2,1H3,(H,14,15,16);4H,1-3H3,(H,8,9)(H,10,13)(H,11,12)
InChIKeyUOTSEXDONICNLW-UHFFFAOYSA-N
XLogP-0.81
TPSA204.99 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.46
LogP ≤ 5-0.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(methyliminomethylamino)oxycarbonylamino]propanoic acid;(5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate?
The IUPAC name of 2-methyl-2-[(methyliminomethylamino)oxycarbonylamino]propanoic acid;(5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate (CID 142470599) is 2-methyl-2-[(methyliminomethylamino)oxycarbonylamino]propanoic acid;(5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate.
What is the SMILES notation for 2-methyl-2-[(methyliminomethylamino)oxycarbonylamino]propanoic acid;(5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate?
The canonical SMILES for 2-methyl-2-[(methyliminomethylamino)oxycarbonylamino]propanoic acid;(5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate is C/N=C/NOC(=O)NC(C)(C)C(=O)O.Cn1ncc2c1CN1CC2N(OS(=O)(=O)O)C1=O.
What is the InChIKey of 2-methyl-2-[(methyliminomethylamino)oxycarbonylamino]propanoic acid;(5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate?
The InChIKey is UOTSEXDONICNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O5S.C7H13N3O4/c1-10-6-3-11-4-7(5(6)2-9-10)12(8(11)13)17-18(14,15)16;1-7(2,5(11)12)10-6(13)14-9-4-8-3/h2,7H,3-4H2,1H3,(H,14,15,16);4H,1-3H3,(H,8,9)(H,10,13)(H,11,12).
What are the key properties of 2-methyl-2-[(methyliminomethylamino)oxycarbonylamino]propanoic acid;(5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate?
2-methyl-2-[(methyliminomethylamino)oxycarbonylamino]propanoic acid;(5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate has a molecular weight of 477.46 g/mol, XLogP of -0.81, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(methyliminomethylamino)oxycarbonylamino]propanoic acid;(5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl) hydrogen sulfate is sourced from PubChem (CID 142470599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).