methyl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate

C11H18N2O4 — CID 88563961

IUPACmethyl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate
SMILESC=C(C)C(=O)NCCNC(=O)CCC(=O)OC
InChIInChI=1S/C11H18N2O4/c1-8(2)11(16)13-7-6-12-9(14)4-5-10(15)17-3/h1,4-7H2,2-3H3,(H,12,14)(H,13,16)
InChIKeyBVNVAZBNQZIUHZ-UHFFFAOYSA-N
MW242.27 g/mol
LogP-0.25
Rot. Bonds7

About methyl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate

methyl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate (PubChem CID 88563961) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is methyl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate
PubChem CID88563961
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Namemethyl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate
SMILESC=C(C)C(=O)NCCNC(=O)CCC(=O)OC
InChIInChI=1S/C11H18N2O4/c1-8(2)11(16)13-7-6-12-9(14)4-5-10(15)17-3/h1,4-7H2,2-3H3,(H,12,14)(H,13,16)
InChIKeyBVNVAZBNQZIUHZ-UHFFFAOYSA-N
XLogP-0.25
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 5-0.25
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 methyl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate?
The IUPAC name of methyl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate (CID 88563961) is methyl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate is C=C(C)C(=O)NCCNC(=O)CCC(=O)OC.
What is the InChIKey of methyl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate?
The InChIKey is BVNVAZBNQZIUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-8(2)11(16)13-7-6-12-9(14)4-5-10(15)17-3/h1,4-7H2,2-3H3,(H,12,14)(H,13,16).
What are the key properties of methyl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate?
methyl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate has a molecular weight of 242.27 g/mol, XLogP of -0.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate is sourced from PubChem (CID 88563961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).