methyl (E)-4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(2-trimethylsilylethoxycarbonylamino)ethyl]amino]ethylamino]-4-oxobut-2-enoate

C20H37N3O7Si — CID 58349000

IUPACmethyl (E)-4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(2-trimethylsilylethoxycarbonylamino)ethyl]amino]ethylamino]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)NCCN(CCNC(=O)OCC[Si](C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H37N3O7Si/c1-20(2,3)30-19(27)23(12-10-21-16(24)8-9-17(25)28-4)13-11-22-18(26)29-14-15-31(5,6)7/h8-9H,10-15H2,1-7H3,(H,21,24)(H,22,26)/b9-8+
InChIKeyYSSXNYJIAFXVQA-CMDGGOBGSA-N
MW459.62 g/mol
LogP2.13
Rot. Bonds11

About methyl (E)-4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(2-trimethylsilylethoxycarbonylamino)ethyl]amino]ethylamino]-4-oxobut-2-enoate

methyl (E)-4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(2-trimethylsilylethoxycarbonylamino)ethyl]amino]ethylamino]-4-oxobut-2-enoate (PubChem CID 58349000) has the molecular formula C20H37N3O7Si and a molecular weight of 459.62 g/mol. Its IUPAC name is methyl (E)-4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(2-trimethylsilylethoxycarbonylamino)ethyl]amino]ethylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(2-trimethylsilylethoxycarbonylamino)ethyl]amino]ethylamino]-4-oxobut-2-enoate
PubChem CID58349000
Molecular FormulaC20H37N3O7Si
Molecular Weight459.62 g/mol
Exact Mass459.24
IUPAC Namemethyl (E)-4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(2-trimethylsilylethoxycarbonylamino)ethyl]amino]ethylamino]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)NCCN(CCNC(=O)OCC[Si](C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H37N3O7Si/c1-20(2,3)30-19(27)23(12-10-21-16(24)8-9-17(25)28-4)13-11-22-18(26)29-14-15-31(5,6)7/h8-9H,10-15H2,1-7H3,(H,21,24)(H,22,26)/b9-8+
InChIKeyYSSXNYJIAFXVQA-CMDGGOBGSA-N
XLogP2.13
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(2-trimethylsilylethoxycarbonylamino)ethyl]amino]ethylamino]-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(2-trimethylsilylethoxycarbonylamino)ethyl]amino]ethylamino]-4-oxobut-2-enoate (CID 58349000) is methyl (E)-4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(2-trimethylsilylethoxycarbonylamino)ethyl]amino]ethylamino]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(2-trimethylsilylethoxycarbonylamino)ethyl]amino]ethylamino]-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(2-trimethylsilylethoxycarbonylamino)ethyl]amino]ethylamino]-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)NCCN(CCNC(=O)OCC[Si](C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (E)-4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(2-trimethylsilylethoxycarbonylamino)ethyl]amino]ethylamino]-4-oxobut-2-enoate?
The InChIKey is YSSXNYJIAFXVQA-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H37N3O7Si/c1-20(2,3)30-19(27)23(12-10-21-16(24)8-9-17(25)28-4)13-11-22-18(26)29-14-15-31(5,6)7/h8-9H,10-15H2,1-7H3,(H,21,24)(H,22,26)/b9-8+.
What are the key properties of methyl (E)-4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(2-trimethylsilylethoxycarbonylamino)ethyl]amino]ethylamino]-4-oxobut-2-enoate?
methyl (E)-4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(2-trimethylsilylethoxycarbonylamino)ethyl]amino]ethylamino]-4-oxobut-2-enoate has a molecular weight of 459.62 g/mol, XLogP of 2.13, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(2-trimethylsilylethoxycarbonylamino)ethyl]amino]ethylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 58349000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).