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

C13H22N2O4 — CID 88563964

IUPACmethyl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate
SMILESC=C(C)C(=O)NCCCCNC(=O)CCC(=O)OC
InChIInChI=1S/C13H22N2O4/c1-10(2)13(18)15-9-5-4-8-14-11(16)6-7-12(17)19-3/h1,4-9H2,2-3H3,(H,14,16)(H,15,18)
InChIKeyAQGLFDRQLRZWMP-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.53
Rot. Bonds9

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

methyl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate (PubChem CID 88563964) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is methyl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate
PubChem CID88563964
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Namemethyl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate
SMILESC=C(C)C(=O)NCCCCNC(=O)CCC(=O)OC
InChIInChI=1S/C13H22N2O4/c1-10(2)13(18)15-9-5-4-8-14-11(16)6-7-12(17)19-3/h1,4-9H2,2-3H3,(H,14,16)(H,15,18)
InChIKeyAQGLFDRQLRZWMP-UHFFFAOYSA-N
XLogP0.53
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
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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Related Compounds

Methyl 4-(allylamino)-4-oxobutanoate
CID 10975937
Methyl 4-[2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]ethylamino]-4-oxobutanoate
CID 25221074
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-[4-(prop-2-enoylamino)butylamino]butanoate
CID 59532919
4-(2-Methylprop-2-enoylamino)butyl 2-methylpropanoate
CID 59532975
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-oxo-4-[4-(prop-2-enoylamino)butylamino]butanoate
CID 87413347
3-(dimethylcarbamoyl)but-3-enoic acid;N'-ethyl-N-methyl-2-methylidenebutanediamide
CID 87791633
3-Carboxypropyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium hydroxide
CID 88088288

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate (CID 88563964) is methyl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate is C=C(C)C(=O)NCCCCNC(=O)CCC(=O)OC.
What is the InChIKey of methyl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate?
The InChIKey is AQGLFDRQLRZWMP-UHFFFAOYSA-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/h1,4-9H2,2-3H3,(H,14,16)(H,15,18).
What are the key properties of methyl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate?
methyl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate has a molecular weight of 270.33 g/mol, XLogP of 0.53, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate is sourced from PubChem (CID 88563964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).