propan-2-yl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate

C13H22N2O4 — CID 59532836

IUPACpropan-2-yl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate
SMILESC=C(C)C(=O)NCCNC(=O)CCC(=O)OC(C)C
InChIInChI=1S/C13H22N2O4/c1-9(2)13(18)15-8-7-14-11(16)5-6-12(17)19-10(3)4/h10H,1,5-8H2,2-4H3,(H,14,16)(H,15,18)
InChIKeyXKQHSZBTXQJSDI-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.53
Rot. Bonds8

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

propan-2-yl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate (PubChem CID 59532836) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is propan-2-yl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate.

Molecular Properties

Compound Namepropan-2-yl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate
PubChem CID59532836
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Namepropan-2-yl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate
SMILESC=C(C)C(=O)NCCNC(=O)CCC(=O)OC(C)C
InChIInChI=1S/C13H22N2O4/c1-9(2)13(18)15-8-7-14-11(16)5-6-12(17)19-10(3)4/h10H,1,5-8H2,2-4H3,(H,14,16)(H,15,18)
InChIKeyXKQHSZBTXQJSDI-UHFFFAOYSA-N
XLogP0.53
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 ≤ 50.53
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 propan-2-yl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate?
The IUPAC name of propan-2-yl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate (CID 59532836) is propan-2-yl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate.
What is the SMILES notation for propan-2-yl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate?
The canonical SMILES for propan-2-yl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate is C=C(C)C(=O)NCCNC(=O)CCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate?
The InChIKey is XKQHSZBTXQJSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-9(2)13(18)15-8-7-14-11(16)5-6-12(17)19-10(3)4/h10H,1,5-8H2,2-4H3,(H,14,16)(H,15,18).
What are the key properties of propan-2-yl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate?
propan-2-yl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate has a molecular weight of 270.33 g/mol, XLogP of 0.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate is sourced from PubChem (CID 59532836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).