methyl (E)-3-[3-methoxy-4-[2-(2-methylpropylcarbamoylamino)-2-oxoethoxy]phenyl]prop-2-enoate

C18H24N2O6 — CID 36925807

IUPACmethyl (E)-3-[3-methoxy-4-[2-(2-methylpropylcarbamoylamino)-2-oxoethoxy]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OCC(=O)NC(=O)NCC(C)C)c(OC)c1
InChIInChI=1S/C18H24N2O6/c1-12(2)10-19-18(23)20-16(21)11-26-14-7-5-13(9-15(14)24-3)6-8-17(22)25-4/h5-9,12H,10-11H2,1-4H3,(H2,19,20,21,23)/b8-6+
InChIKeyKAUBTUZZDTXFDD-SOFGYWHQSA-N
MW364.40 g/mol
LogP1.74
Rot. Bonds8

About methyl (E)-3-[3-methoxy-4-[2-(2-methylpropylcarbamoylamino)-2-oxoethoxy]phenyl]prop-2-enoate

methyl (E)-3-[3-methoxy-4-[2-(2-methylpropylcarbamoylamino)-2-oxoethoxy]phenyl]prop-2-enoate (PubChem CID 36925807) has the molecular formula C18H24N2O6 and a molecular weight of 364.40 g/mol. Its IUPAC name is methyl (E)-3-[3-methoxy-4-[2-(2-methylpropylcarbamoylamino)-2-oxoethoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-methoxy-4-[2-(2-methylpropylcarbamoylamino)-2-oxoethoxy]phenyl]prop-2-enoate
PubChem CID36925807
Molecular FormulaC18H24N2O6
Molecular Weight364.40 g/mol
Exact Mass364.16
IUPAC Namemethyl (E)-3-[3-methoxy-4-[2-(2-methylpropylcarbamoylamino)-2-oxoethoxy]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OCC(=O)NC(=O)NCC(C)C)c(OC)c1
InChIInChI=1S/C18H24N2O6/c1-12(2)10-19-18(23)20-16(21)11-26-14-7-5-13(9-15(14)24-3)6-8-17(22)25-4/h5-9,12H,10-11H2,1-4H3,(H2,19,20,21,23)/b8-6+
InChIKeyKAUBTUZZDTXFDD-SOFGYWHQSA-N
XLogP1.74
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7790967
methyl (E)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]prop-2-enoate
CID 16764845
(Z)-3-(3,4-dimethoxyphenyl)-N-(2-methylpropyl)prop-2-enamide
CID 2329661
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 8526103
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 42318363
[2-(ethylcarbamoylamino)-2-oxoethyl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
CID 7680815
methyl (E)-3-[4-(2-acetamidoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 97034323
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2551870
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
CID 8952331
[2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2495798
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoate
CID 154774508
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509041

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-methoxy-4-[2-(2-methylpropylcarbamoylamino)-2-oxoethoxy]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-methoxy-4-[2-(2-methylpropylcarbamoylamino)-2-oxoethoxy]phenyl]prop-2-enoate (CID 36925807) is methyl (E)-3-[3-methoxy-4-[2-(2-methylpropylcarbamoylamino)-2-oxoethoxy]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-methoxy-4-[2-(2-methylpropylcarbamoylamino)-2-oxoethoxy]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-methoxy-4-[2-(2-methylpropylcarbamoylamino)-2-oxoethoxy]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(OCC(=O)NC(=O)NCC(C)C)c(OC)c1.
What is the InChIKey of methyl (E)-3-[3-methoxy-4-[2-(2-methylpropylcarbamoylamino)-2-oxoethoxy]phenyl]prop-2-enoate?
The InChIKey is KAUBTUZZDTXFDD-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H24N2O6/c1-12(2)10-19-18(23)20-16(21)11-26-14-7-5-13(9-15(14)24-3)6-8-17(22)25-4/h5-9,12H,10-11H2,1-4H3,(H2,19,20,21,23)/b8-6+.
What are the key properties of methyl (E)-3-[3-methoxy-4-[2-(2-methylpropylcarbamoylamino)-2-oxoethoxy]phenyl]prop-2-enoate?
methyl (E)-3-[3-methoxy-4-[2-(2-methylpropylcarbamoylamino)-2-oxoethoxy]phenyl]prop-2-enoate has a molecular weight of 364.40 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-methoxy-4-[2-(2-methylpropylcarbamoylamino)-2-oxoethoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 36925807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).