[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate

C19H26N2O6 — CID 8872590

IUPAC[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)NC(=O)NCCC(C)C)c1OC
InChIInChI=1S/C19H26N2O6/c1-13(2)10-11-20-19(24)21-16(22)12-27-17(23)9-8-14-6-5-7-15(25-3)18(14)26-4/h5-9,13H,10-12H2,1-4H3,(H2,20,21,22,24)/b9-8+
InChIKeyRKMBMNYKUPBPCP-CMDGGOBGSA-N
MW378.43 g/mol
LogP2.13
Rot. Bonds9

About [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate

[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate (PubChem CID 8872590) has the molecular formula C19H26N2O6 and a molecular weight of 378.43 g/mol. Its IUPAC name is [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
PubChem CID8872590
Molecular FormulaC19H26N2O6
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Name[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)NC(=O)NCCC(C)C)c1OC
InChIInChI=1S/C19H26N2O6/c1-13(2)10-11-20-19(24)21-16(22)12-27-17(23)9-8-14-6-5-7-15(25-3)18(14)26-4/h5-9,13H,10-12H2,1-4H3,(H2,20,21,22,24)/b9-8+
InChIKeyRKMBMNYKUPBPCP-CMDGGOBGSA-N
XLogP2.13
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.13
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-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8837078
[2-(3-methylbutylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541348
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 2511839
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2551870
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2552580
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 3403201
[2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2416383
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 2498070
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2365056
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-methoxybenzoate
CID 2627819
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 9491470
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 9491471

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate (CID 8872590) is [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate is COc1cccc(/C=C/C(=O)OCC(=O)NC(=O)NCCC(C)C)c1OC.
What is the InChIKey of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The InChIKey is RKMBMNYKUPBPCP-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H26N2O6/c1-13(2)10-11-20-19(24)21-16(22)12-27-17(23)9-8-14-6-5-7-15(25-3)18(14)26-4/h5-9,13H,10-12H2,1-4H3,(H2,20,21,22,24)/b9-8+.
What are the key properties of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate has a molecular weight of 378.43 g/mol, XLogP of 2.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8872590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).