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

C13H22N2O5 — CID 11208415

IUPACmethyl (E)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]but-2-enoate
SMILESC/C=C(/NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C13H22N2O5/c1-7-9(11(17)19-6)15-10(16)8(2)14-12(18)20-13(3,4)5/h7-8H,1-6H3,(H,14,18)(H,15,16)/b9-7+/t8-/m0/s1
InChIKeyIZHYFMBPXSZCBT-INTFFVIUSA-N
MW286.33 g/mol
LogP1.09
Rot. Bonds4

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

methyl (E)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]but-2-enoate (PubChem CID 11208415) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is methyl (E)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]but-2-enoate
PubChem CID11208415
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Namemethyl (E)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]but-2-enoate
SMILESC/C=C(/NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C13H22N2O5/c1-7-9(11(17)19-6)15-10(16)8(2)14-12(18)20-13(3,4)5/h7-8H,1-6H3,(H,14,18)(H,15,16)/b9-7+/t8-/m0/s1
InChIKeyIZHYFMBPXSZCBT-INTFFVIUSA-N
XLogP1.09
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.09
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-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]but-2-enoate?
The IUPAC name of methyl (E)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]but-2-enoate (CID 11208415) is methyl (E)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]but-2-enoate.
What is the SMILES notation for methyl (E)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]but-2-enoate?
The canonical SMILES for methyl (E)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]but-2-enoate is C/C=C(/NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (E)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]but-2-enoate?
The InChIKey is IZHYFMBPXSZCBT-INTFFVIUSA-N. The full InChI is InChI=1S/C13H22N2O5/c1-7-9(11(17)19-6)15-10(16)8(2)14-12(18)20-13(3,4)5/h7-8H,1-6H3,(H,14,18)(H,15,16)/b9-7+/t8-/m0/s1.
What are the key properties of methyl (E)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]but-2-enoate?
methyl (E)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]but-2-enoate has a molecular weight of 286.33 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]but-2-enoate is sourced from PubChem (CID 11208415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).