methyl (E)-3-bromo-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]but-2-enoate

C12H19BrN2O5 — CID 24756040

IUPACmethyl (E)-3-bromo-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]but-2-enoate
SMILESCOC(=O)/C(NC(=O)CNC(=O)OC(C)(C)C)=C(/C)Br
InChIInChI=1S/C12H19BrN2O5/c1-7(13)9(10(17)19-5)15-8(16)6-14-11(18)20-12(2,3)4/h6H2,1-5H3,(H,14,18)(H,15,16)/b9-7+
InChIKeyUHIWWAFXTPLTFZ-VQHVLOKHSA-N
MW351.20 g/mol
LogP1.43
Rot. Bonds4

About methyl (E)-3-bromo-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]but-2-enoate

methyl (E)-3-bromo-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]but-2-enoate (PubChem CID 24756040) has the molecular formula C12H19BrN2O5 and a molecular weight of 351.20 g/mol. Its IUPAC name is methyl (E)-3-bromo-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-bromo-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]but-2-enoate
PubChem CID24756040
Molecular FormulaC12H19BrN2O5
Molecular Weight351.20 g/mol
Exact Mass350.05
IUPAC Namemethyl (E)-3-bromo-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]but-2-enoate
SMILESCOC(=O)/C(NC(=O)CNC(=O)OC(C)(C)C)=C(/C)Br
InChIInChI=1S/C12H19BrN2O5/c1-7(13)9(10(17)19-5)15-8(16)6-14-11(18)20-12(2,3)4/h6H2,1-5H3,(H,14,18)(H,15,16)/b9-7+
InChIKeyUHIWWAFXTPLTFZ-VQHVLOKHSA-N
XLogP1.43
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-bromo-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]but-2-enoate?
The IUPAC name of methyl (E)-3-bromo-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]but-2-enoate (CID 24756040) is methyl (E)-3-bromo-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]but-2-enoate.
What is the SMILES notation for methyl (E)-3-bromo-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]but-2-enoate?
The canonical SMILES for methyl (E)-3-bromo-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]but-2-enoate is COC(=O)/C(NC(=O)CNC(=O)OC(C)(C)C)=C(/C)Br.
What is the InChIKey of methyl (E)-3-bromo-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]but-2-enoate?
The InChIKey is UHIWWAFXTPLTFZ-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H19BrN2O5/c1-7(13)9(10(17)19-5)15-8(16)6-14-11(18)20-12(2,3)4/h6H2,1-5H3,(H,14,18)(H,15,16)/b9-7+.
What are the key properties of methyl (E)-3-bromo-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]but-2-enoate?
methyl (E)-3-bromo-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]but-2-enoate has a molecular weight of 351.20 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-bromo-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]but-2-enoate is sourced from PubChem (CID 24756040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).