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

C12H20N2O5 — CID 14303215

IUPACmethyl (E)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]but-2-enoate
SMILESC/C=C(/NC(=O)CNC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C12H20N2O5/c1-6-8(10(16)18-5)14-9(15)7-13-11(17)19-12(2,3)4/h6H,7H2,1-5H3,(H,13,17)(H,14,15)/b8-6+
InChIKeyMJSCDKSOCHJJMK-SOFGYWHQSA-N
MW272.30 g/mol
LogP0.70
Rot. Bonds4

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

methyl (E)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]but-2-enoate (PubChem CID 14303215) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is methyl (E)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]but-2-enoate
PubChem CID14303215
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Namemethyl (E)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]but-2-enoate
SMILESC/C=C(/NC(=O)CNC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C12H20N2O5/c1-6-8(10(16)18-5)14-9(15)7-13-11(17)19-12(2,3)4/h6H,7H2,1-5H3,(H,13,17)(H,14,15)/b8-6+
InChIKeyMJSCDKSOCHJJMK-SOFGYWHQSA-N
XLogP0.70
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.70
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)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]but-2-enoate?
The IUPAC name of methyl (E)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]but-2-enoate (CID 14303215) is methyl (E)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]but-2-enoate.
What is the SMILES notation for methyl (E)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]but-2-enoate?
The canonical SMILES for methyl (E)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]but-2-enoate is C/C=C(/NC(=O)CNC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (E)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]but-2-enoate?
The InChIKey is MJSCDKSOCHJJMK-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H20N2O5/c1-6-8(10(16)18-5)14-9(15)7-13-11(17)19-12(2,3)4/h6H,7H2,1-5H3,(H,13,17)(H,14,15)/b8-6+.
What are the key properties of methyl (E)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]but-2-enoate?
methyl (E)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]but-2-enoate has a molecular weight of 272.30 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]but-2-enoate is sourced from PubChem (CID 14303215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).