methyl (E)-4-[4-(2-methylpropanoylamino)butylamino]-4-oxobut-2-enoate

C13H22N2O4 — CID 138746340

IUPACmethyl (E)-4-[4-(2-methylpropanoylamino)butylamino]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)NCCCCNC(=O)C(C)C
InChIInChI=1S/C13H22N2O4/c1-10(2)13(18)15-9-5-4-8-14-11(16)6-7-12(17)19-3/h6-7,10H,4-5,8-9H2,1-3H3,(H,14,16)(H,15,18)/b7-6+
InChIKeyIEOXCLCLDKHTRV-VOTSOKGWSA-N
MW270.33 g/mol
LogP0.38
Rot. Bonds8

About methyl (E)-4-[4-(2-methylpropanoylamino)butylamino]-4-oxobut-2-enoate

methyl (E)-4-[4-(2-methylpropanoylamino)butylamino]-4-oxobut-2-enoate (PubChem CID 138746340) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is methyl (E)-4-[4-(2-methylpropanoylamino)butylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[4-(2-methylpropanoylamino)butylamino]-4-oxobut-2-enoate
PubChem CID138746340
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Namemethyl (E)-4-[4-(2-methylpropanoylamino)butylamino]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)NCCCCNC(=O)C(C)C
InChIInChI=1S/C13H22N2O4/c1-10(2)13(18)15-9-5-4-8-14-11(16)6-7-12(17)19-3/h6-7,10H,4-5,8-9H2,1-3H3,(H,14,16)(H,15,18)/b7-6+
InChIKeyIEOXCLCLDKHTRV-VOTSOKGWSA-N
XLogP0.38
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 88794297
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CID 6443387
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CID 44603263
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CID 10784315
CID 10784315
CID 5953813
CID 5953813
CID 180642
CID 180642
CID 185230
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CID 189606
CID 189606

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[4-(2-methylpropanoylamino)butylamino]-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-[4-(2-methylpropanoylamino)butylamino]-4-oxobut-2-enoate (CID 138746340) is methyl (E)-4-[4-(2-methylpropanoylamino)butylamino]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-[4-(2-methylpropanoylamino)butylamino]-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-[4-(2-methylpropanoylamino)butylamino]-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)NCCCCNC(=O)C(C)C.
What is the InChIKey of methyl (E)-4-[4-(2-methylpropanoylamino)butylamino]-4-oxobut-2-enoate?
The InChIKey is IEOXCLCLDKHTRV-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-10(2)13(18)15-9-5-4-8-14-11(16)6-7-12(17)19-3/h6-7,10H,4-5,8-9H2,1-3H3,(H,14,16)(H,15,18)/b7-6+.
What are the key properties of methyl (E)-4-[4-(2-methylpropanoylamino)butylamino]-4-oxobut-2-enoate?
methyl (E)-4-[4-(2-methylpropanoylamino)butylamino]-4-oxobut-2-enoate has a molecular weight of 270.33 g/mol, XLogP of 0.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[4-(2-methylpropanoylamino)butylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 138746340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).