methyl (E)-3-[5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate

C16H24N4O4 — CID 59242182

IUPACmethyl (E)-3-[5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cnc(N[C@H](C)CNC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C16H24N4O4/c1-11(8-19-15(22)24-16(2,3)4)20-13-10-17-12(9-18-13)6-7-14(21)23-5/h6-7,9-11H,8H2,1-5H3,(H,18,20)(H,19,22)/b7-6+/t11-/m1/s1
InChIKeyNCTPOBCYUMNSPB-XUIVZRPNSA-N
MW336.39 g/mol
LogP1.99
Rot. Bonds6

About methyl (E)-3-[5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate

methyl (E)-3-[5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate (PubChem CID 59242182) has the molecular formula C16H24N4O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is methyl (E)-3-[5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
PubChem CID59242182
Molecular FormulaC16H24N4O4
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC Namemethyl (E)-3-[5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cnc(N[C@H](C)CNC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C16H24N4O4/c1-11(8-19-15(22)24-16(2,3)4)20-13-10-17-12(9-18-13)6-7-14(21)23-5/h6-7,9-11H,8H2,1-5H3,(H,18,20)(H,19,22)/b7-6+/t11-/m1/s1
InChIKeyNCTPOBCYUMNSPB-XUIVZRPNSA-N
XLogP1.99
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate (CID 59242182) is methyl (E)-3-[5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate is COC(=O)/C=C/c1cnc(N[C@H](C)CNC(=O)OC(C)(C)C)cn1.
What is the InChIKey of methyl (E)-3-[5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate?
The InChIKey is NCTPOBCYUMNSPB-XUIVZRPNSA-N. The full InChI is InChI=1S/C16H24N4O4/c1-11(8-19-15(22)24-16(2,3)4)20-13-10-17-12(9-18-13)6-7-14(21)23-5/h6-7,9-11H,8H2,1-5H3,(H,18,20)(H,19,22)/b7-6+/t11-/m1/s1.
What are the key properties of methyl (E)-3-[5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate?
methyl (E)-3-[5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate has a molecular weight of 336.39 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]pyrazin-2-yl]prop-2-enoate is sourced from PubChem (CID 59242182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).