ethyl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate

C14H24N2O4 — CID 138741808

IUPACethyl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate
SMILESC=C(C)C(=O)NCCCCNC(=O)CCC(=O)OCC
InChIInChI=1S/C14H24N2O4/c1-4-20-13(18)8-7-12(17)15-9-5-6-10-16-14(19)11(2)3/h2,4-10H2,1,3H3,(H,15,17)(H,16,19)
InChIKeyKAZSJPFEDNMJOB-UHFFFAOYSA-N
MW284.36 g/mol
LogP0.92
Rot. Bonds10

About ethyl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate

ethyl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate (PubChem CID 138741808) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is ethyl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate
PubChem CID138741808
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Nameethyl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate
SMILESC=C(C)C(=O)NCCCCNC(=O)CCC(=O)OCC
InChIInChI=1S/C14H24N2O4/c1-4-20-13(18)8-7-12(17)15-9-5-6-10-16-14(19)11(2)3/h2,4-10H2,1,3H3,(H,15,17)(H,16,19)
InChIKeyKAZSJPFEDNMJOB-UHFFFAOYSA-N
XLogP0.92
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 50.92
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate (CID 138741808) is ethyl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate is C=C(C)C(=O)NCCCCNC(=O)CCC(=O)OCC.
What is the InChIKey of ethyl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate?
The InChIKey is KAZSJPFEDNMJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4/c1-4-20-13(18)8-7-12(17)15-9-5-6-10-16-14(19)11(2)3/h2,4-10H2,1,3H3,(H,15,17)(H,16,19).
What are the key properties of ethyl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate?
ethyl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate has a molecular weight of 284.36 g/mol, XLogP of 0.92, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate is sourced from PubChem (CID 138741808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).