methyl 4-oxo-4-[4-(prop-2-enoylamino)butylamino]butanoate

C12H20N2O4 — CID 87413347

IUPACmethyl 4-oxo-4-[4-(prop-2-enoylamino)butylamino]butanoate
SMILESC=CC(=O)NCCCCNC(=O)CCC(=O)OC
InChIInChI=1S/C12H20N2O4/c1-3-10(15)13-8-4-5-9-14-11(16)6-7-12(17)18-2/h3H,1,4-9H2,2H3,(H,13,15)(H,14,16)
InChIKeyOERRSYPHXXWUEY-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.14
Rot. Bonds9

About methyl 4-oxo-4-[4-(prop-2-enoylamino)butylamino]butanoate

methyl 4-oxo-4-[4-(prop-2-enoylamino)butylamino]butanoate (PubChem CID 87413347) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is methyl 4-oxo-4-[4-(prop-2-enoylamino)butylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-[4-(prop-2-enoylamino)butylamino]butanoate
PubChem CID87413347
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Namemethyl 4-oxo-4-[4-(prop-2-enoylamino)butylamino]butanoate
SMILESC=CC(=O)NCCCCNC(=O)CCC(=O)OC
InChIInChI=1S/C12H20N2O4/c1-3-10(15)13-8-4-5-9-14-11(16)6-7-12(17)18-2/h3H,1,4-9H2,2H3,(H,13,15)(H,14,16)
InChIKeyOERRSYPHXXWUEY-UHFFFAOYSA-N
XLogP0.14
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.14
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-oxo-4-[4-(prop-2-enoylamino)butylamino]butanoate?
The IUPAC name of methyl 4-oxo-4-[4-(prop-2-enoylamino)butylamino]butanoate (CID 87413347) is methyl 4-oxo-4-[4-(prop-2-enoylamino)butylamino]butanoate.
What is the SMILES notation for methyl 4-oxo-4-[4-(prop-2-enoylamino)butylamino]butanoate?
The canonical SMILES for methyl 4-oxo-4-[4-(prop-2-enoylamino)butylamino]butanoate is C=CC(=O)NCCCCNC(=O)CCC(=O)OC.
What is the InChIKey of methyl 4-oxo-4-[4-(prop-2-enoylamino)butylamino]butanoate?
The InChIKey is OERRSYPHXXWUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-3-10(15)13-8-4-5-9-14-11(16)6-7-12(17)18-2/h3H,1,4-9H2,2H3,(H,13,15)(H,14,16).
What are the key properties of methyl 4-oxo-4-[4-(prop-2-enoylamino)butylamino]butanoate?
methyl 4-oxo-4-[4-(prop-2-enoylamino)butylamino]butanoate has a molecular weight of 256.30 g/mol, XLogP of 0.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-[4-(prop-2-enoylamino)butylamino]butanoate is sourced from PubChem (CID 87413347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).