propan-2-yl 4-[4-(2-methylprop-2-enylamino)butylamino]-4-oxobutanoate

C15H28N2O3 — CID 88906815

IUPACpropan-2-yl 4-[4-(2-methylprop-2-enylamino)butylamino]-4-oxobutanoate
SMILESC=C(C)CNCCCCNC(=O)CCC(=O)OC(C)C
InChIInChI=1S/C15H28N2O3/c1-12(2)11-16-9-5-6-10-17-14(18)7-8-15(19)20-13(3)4/h13,16H,1,5-11H2,2-4H3,(H,17,18)
InChIKeyRFLQJIIYABFUPP-UHFFFAOYSA-N
MW284.40 g/mol
LogP1.78
Rot. Bonds11

About propan-2-yl 4-[4-(2-methylprop-2-enylamino)butylamino]-4-oxobutanoate

propan-2-yl 4-[4-(2-methylprop-2-enylamino)butylamino]-4-oxobutanoate (PubChem CID 88906815) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is propan-2-yl 4-[4-(2-methylprop-2-enylamino)butylamino]-4-oxobutanoate.

Molecular Properties

Compound Namepropan-2-yl 4-[4-(2-methylprop-2-enylamino)butylamino]-4-oxobutanoate
PubChem CID88906815
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Namepropan-2-yl 4-[4-(2-methylprop-2-enylamino)butylamino]-4-oxobutanoate
SMILESC=C(C)CNCCCCNC(=O)CCC(=O)OC(C)C
InChIInChI=1S/C15H28N2O3/c1-12(2)11-16-9-5-6-10-17-14(18)7-8-15(19)20-13(3)4/h13,16H,1,5-11H2,2-4H3,(H,17,18)
InChIKeyRFLQJIIYABFUPP-UHFFFAOYSA-N
XLogP1.78
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methylethyl 3-(N-prop-2-enylcarbamoyl)propanoate
CID 4996805
Methyl 4-[2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]ethylamino]-4-oxobutanoate
CID 25221074
1-O-[4-(2-methylprop-2-enylamino)butyl] 4-O-propan-2-yl butanedioate
CID 58451792
Propan-2-yl 4-[4-(2-methylpropanoylamino)butylamino]-4-oxobutanoate
CID 59342794
Propan-2-yl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate
CID 59532836
Propan-2-yl 4-[4-(2-methylprop-2-enoyloxy)butylamino]-4-oxobutanoate
CID 59532860
1-O-[4-(2-methylprop-2-enoylamino)butyl] 4-O-propan-2-yl butanedioate
CID 59532886
Propan-2-yl 4-oxo-4-[2-(prop-2-enoylamino)ethylamino]butanoate
CID 59532893
Propan-2-yl 4-oxo-4-[4-(prop-2-enoylamino)butylamino]butanoate
CID 59532919
Propan-2-yl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate
CID 59532979
4-(2-Methylprop-2-enoylamino)butyl acetate
CID 87413342
Methyl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate
CID 88563961

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[4-(2-methylprop-2-enylamino)butylamino]-4-oxobutanoate?
The IUPAC name of propan-2-yl 4-[4-(2-methylprop-2-enylamino)butylamino]-4-oxobutanoate (CID 88906815) is propan-2-yl 4-[4-(2-methylprop-2-enylamino)butylamino]-4-oxobutanoate.
What is the SMILES notation for propan-2-yl 4-[4-(2-methylprop-2-enylamino)butylamino]-4-oxobutanoate?
The canonical SMILES for propan-2-yl 4-[4-(2-methylprop-2-enylamino)butylamino]-4-oxobutanoate is C=C(C)CNCCCCNC(=O)CCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-[4-(2-methylprop-2-enylamino)butylamino]-4-oxobutanoate?
The InChIKey is RFLQJIIYABFUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-12(2)11-16-9-5-6-10-17-14(18)7-8-15(19)20-13(3)4/h13,16H,1,5-11H2,2-4H3,(H,17,18).
What are the key properties of propan-2-yl 4-[4-(2-methylprop-2-enylamino)butylamino]-4-oxobutanoate?
propan-2-yl 4-[4-(2-methylprop-2-enylamino)butylamino]-4-oxobutanoate has a molecular weight of 284.40 g/mol, XLogP of 1.78, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[4-(2-methylprop-2-enylamino)butylamino]-4-oxobutanoate is sourced from PubChem (CID 88906815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).