methyl (E)-2-[[(1-methoxy-1-oxopropan-2-yl)-propanoylamino]methyl]but-2-enoate

C13H21NO5 — CID 59967853

IUPACmethyl (E)-2-[[(1-methoxy-1-oxopropan-2-yl)-propanoylamino]methyl]but-2-enoate
SMILESC/C=C(\CN(C(=O)CC)C(C)C(=O)OC)C(=O)OC
InChIInChI=1S/C13H21NO5/c1-6-10(13(17)19-5)8-14(11(15)7-2)9(3)12(16)18-4/h6,9H,7-8H2,1-5H3/b10-6+
InChIKeyDXNHZIJIXHZIDX-UXBLZVDNSA-N
MW271.31 g/mol
LogP0.91
Rot. Bonds6

About methyl (E)-2-[[(1-methoxy-1-oxopropan-2-yl)-propanoylamino]methyl]but-2-enoate

methyl (E)-2-[[(1-methoxy-1-oxopropan-2-yl)-propanoylamino]methyl]but-2-enoate (PubChem CID 59967853) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is methyl (E)-2-[[(1-methoxy-1-oxopropan-2-yl)-propanoylamino]methyl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[[(1-methoxy-1-oxopropan-2-yl)-propanoylamino]methyl]but-2-enoate
PubChem CID59967853
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Namemethyl (E)-2-[[(1-methoxy-1-oxopropan-2-yl)-propanoylamino]methyl]but-2-enoate
SMILESC/C=C(\CN(C(=O)CC)C(C)C(=O)OC)C(=O)OC
InChIInChI=1S/C13H21NO5/c1-6-10(13(17)19-5)8-14(11(15)7-2)9(3)12(16)18-4/h6,9H,7-8H2,1-5H3/b10-6+
InChIKeyDXNHZIJIXHZIDX-UXBLZVDNSA-N
XLogP0.91
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 50.91
H-Bond Donors ≤ 50
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-[[(1-methoxy-1-oxopropan-2-yl)-propanoylamino]methyl]but-2-enoate?
The IUPAC name of methyl (E)-2-[[(1-methoxy-1-oxopropan-2-yl)-propanoylamino]methyl]but-2-enoate (CID 59967853) is methyl (E)-2-[[(1-methoxy-1-oxopropan-2-yl)-propanoylamino]methyl]but-2-enoate.
What is the SMILES notation for methyl (E)-2-[[(1-methoxy-1-oxopropan-2-yl)-propanoylamino]methyl]but-2-enoate?
The canonical SMILES for methyl (E)-2-[[(1-methoxy-1-oxopropan-2-yl)-propanoylamino]methyl]but-2-enoate is C/C=C(\CN(C(=O)CC)C(C)C(=O)OC)C(=O)OC.
What is the InChIKey of methyl (E)-2-[[(1-methoxy-1-oxopropan-2-yl)-propanoylamino]methyl]but-2-enoate?
The InChIKey is DXNHZIJIXHZIDX-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H21NO5/c1-6-10(13(17)19-5)8-14(11(15)7-2)9(3)12(16)18-4/h6,9H,7-8H2,1-5H3/b10-6+.
What are the key properties of methyl (E)-2-[[(1-methoxy-1-oxopropan-2-yl)-propanoylamino]methyl]but-2-enoate?
methyl (E)-2-[[(1-methoxy-1-oxopropan-2-yl)-propanoylamino]methyl]but-2-enoate has a molecular weight of 271.31 g/mol, XLogP of 0.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[[(1-methoxy-1-oxopropan-2-yl)-propanoylamino]methyl]but-2-enoate is sourced from PubChem (CID 59967853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).