[2-(4-methylpent-4-enoylamino)-2-phenylethyl] 2-methylpent-4-enoate

C20H27NO3 — CID 118867115

IUPAC[2-(4-methylpent-4-enoylamino)-2-phenylethyl] 2-methylpent-4-enoate
SMILESC=CCC(C)C(=O)OCC(NC(=O)CCC(=C)C)c1ccccc1
InChIInChI=1S/C20H27NO3/c1-5-9-16(4)20(23)24-14-18(17-10-7-6-8-11-17)21-19(22)13-12-15(2)3/h5-8,10-11,16,18H,1-2,9,12-14H2,3-4H3,(H,21,22)
InChIKeyCOAKQJVZQGYYCY-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.96
Rot. Bonds10

About [2-(4-methylpent-4-enoylamino)-2-phenylethyl] 2-methylpent-4-enoate

[2-(4-methylpent-4-enoylamino)-2-phenylethyl] 2-methylpent-4-enoate (PubChem CID 118867115) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is [2-(4-methylpent-4-enoylamino)-2-phenylethyl] 2-methylpent-4-enoate.

Molecular Properties

Compound Name[2-(4-methylpent-4-enoylamino)-2-phenylethyl] 2-methylpent-4-enoate
PubChem CID118867115
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name[2-(4-methylpent-4-enoylamino)-2-phenylethyl] 2-methylpent-4-enoate
SMILESC=CCC(C)C(=O)OCC(NC(=O)CCC(=C)C)c1ccccc1
InChIInChI=1S/C20H27NO3/c1-5-9-16(4)20(23)24-14-18(17-10-7-6-8-11-17)21-19(22)13-12-15(2)3/h5-8,10-11,16,18H,1-2,9,12-14H2,3-4H3,(H,21,22)
InChIKeyCOAKQJVZQGYYCY-UHFFFAOYSA-N
XLogP3.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(pent-4-enoylamino)-2-phenylethyl] 2-methylpent-4-enoate
CID 118867030
4-O-(2-methylpropyl) 1-O-[(2R)-2-(pent-4-enoylamino)-2-phenylethyl] 2-prop-2-enylbutanedioate
CID 118867349
N-[(1R)-1-phenylbut-3-enyl]acetamide
CID 40521523
4-O-tert-butyl 1-O-[(2R)-2-(pent-4-enoylamino)-2-phenylethyl] (2S)-2-prop-2-enylbutanedioate
CID 67310391
[(2S)-2-(pent-4-enoylamino)propyl] (2R)-2-methylpent-4-enoate
CID 118867085
[(2R)-2-[[(2S)-2-methylpent-4-enoyl]amino]-2-thiophen-2-ylethyl] 2-methylpent-4-enoate
CID 118866998
[(2R)-pent-4-en-2-yl] 3-(pent-4-enoylamino)-3-phenylpropanoate
CID 118866987
1-O-[(2S)-2-(4-fluorophenyl)-2-(pent-4-enoylamino)ethyl] 4-O-(2-methylpropyl) 2-prop-2-enylbutanedioate
CID 118867185
N-[(1R)-2-hydroxy-1-phenylethyl]pent-4-enamide
CID 67310926
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-methylpent-4-enamide
CID 145273756
[(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2R)-2-benzylhex-5-enoate
CID 6605688
1-O-methyl 4-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate
CID 126492389

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpent-4-enoylamino)-2-phenylethyl] 2-methylpent-4-enoate?
The IUPAC name of [2-(4-methylpent-4-enoylamino)-2-phenylethyl] 2-methylpent-4-enoate (CID 118867115) is [2-(4-methylpent-4-enoylamino)-2-phenylethyl] 2-methylpent-4-enoate.
What is the SMILES notation for [2-(4-methylpent-4-enoylamino)-2-phenylethyl] 2-methylpent-4-enoate?
The canonical SMILES for [2-(4-methylpent-4-enoylamino)-2-phenylethyl] 2-methylpent-4-enoate is C=CCC(C)C(=O)OCC(NC(=O)CCC(=C)C)c1ccccc1.
What is the InChIKey of [2-(4-methylpent-4-enoylamino)-2-phenylethyl] 2-methylpent-4-enoate?
The InChIKey is COAKQJVZQGYYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3/c1-5-9-16(4)20(23)24-14-18(17-10-7-6-8-11-17)21-19(22)13-12-15(2)3/h5-8,10-11,16,18H,1-2,9,12-14H2,3-4H3,(H,21,22).
What are the key properties of [2-(4-methylpent-4-enoylamino)-2-phenylethyl] 2-methylpent-4-enoate?
[2-(4-methylpent-4-enoylamino)-2-phenylethyl] 2-methylpent-4-enoate has a molecular weight of 329.44 g/mol, XLogP of 3.96, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpent-4-enoylamino)-2-phenylethyl] 2-methylpent-4-enoate is sourced from PubChem (CID 118867115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).