methyl 4-[(2-amino-2-oxoethyl)-butylamino]-2-ethylbut-2-enoate

C13H24N2O3 — CID 77100889

IUPACmethyl 4-[(2-amino-2-oxoethyl)-butylamino]-2-ethylbut-2-enoate
SMILESCCCCN(CC=C(CC)C(=O)OC)CC(N)=O
InChIInChI=1S/C13H24N2O3/c1-4-6-8-15(10-12(14)16)9-7-11(5-2)13(17)18-3/h7H,4-6,8-10H2,1-3H3,(H2,14,16)
InChIKeyWWWLLLJLVOYKKL-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.08
Rot. Bonds9

About methyl 4-[(2-amino-2-oxoethyl)-butylamino]-2-ethylbut-2-enoate

methyl 4-[(2-amino-2-oxoethyl)-butylamino]-2-ethylbut-2-enoate (PubChem CID 77100889) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is methyl 4-[(2-amino-2-oxoethyl)-butylamino]-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[(2-amino-2-oxoethyl)-butylamino]-2-ethylbut-2-enoate
PubChem CID77100889
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Namemethyl 4-[(2-amino-2-oxoethyl)-butylamino]-2-ethylbut-2-enoate
SMILESCCCCN(CC=C(CC)C(=O)OC)CC(N)=O
InChIInChI=1S/C13H24N2O3/c1-4-6-8-15(10-12(14)16)9-7-11(5-2)13(17)18-3/h7H,4-6,8-10H2,1-3H3,(H2,14,16)
InChIKeyWWWLLLJLVOYKKL-UHFFFAOYSA-N
XLogP1.08
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-amino-2-oxoethyl)-butylamino]-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-[(2-amino-2-oxoethyl)-butylamino]-2-ethylbut-2-enoate (CID 77100889) is methyl 4-[(2-amino-2-oxoethyl)-butylamino]-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-[(2-amino-2-oxoethyl)-butylamino]-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-[(2-amino-2-oxoethyl)-butylamino]-2-ethylbut-2-enoate is CCCCN(CC=C(CC)C(=O)OC)CC(N)=O.
What is the InChIKey of methyl 4-[(2-amino-2-oxoethyl)-butylamino]-2-ethylbut-2-enoate?
The InChIKey is WWWLLLJLVOYKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-4-6-8-15(10-12(14)16)9-7-11(5-2)13(17)18-3/h7H,4-6,8-10H2,1-3H3,(H2,14,16).
What are the key properties of methyl 4-[(2-amino-2-oxoethyl)-butylamino]-2-ethylbut-2-enoate?
methyl 4-[(2-amino-2-oxoethyl)-butylamino]-2-ethylbut-2-enoate has a molecular weight of 256.35 g/mol, XLogP of 1.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-amino-2-oxoethyl)-butylamino]-2-ethylbut-2-enoate is sourced from PubChem (CID 77100889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).