[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate

C22H27N3O5 — CID 7537646

IUPAC[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C(\C#N)C(=O)O[C@@H](C)C(=O)NC(=O)NC2CCCCC2)cc1
InChIInChI=1S/C22H27N3O5/c1-3-29-19-11-9-16(10-12-19)13-17(14-23)21(27)30-15(2)20(26)25-22(28)24-18-7-5-4-6-8-18/h9-13,15,18H,3-8H2,1-2H3,(H2,24,25,26,28)/b17-13+/t15-/m0/s1
InChIKeyTZIVFZQZKKRAIN-XOAFGZPJSA-N
MW413.47 g/mol
LogP3.08
Rot. Bonds7

About [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate

[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate (PubChem CID 7537646) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
PubChem CID7537646
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C(\C#N)C(=O)O[C@@H](C)C(=O)NC(=O)NC2CCCCC2)cc1
InChIInChI=1S/C22H27N3O5/c1-3-29-19-11-9-16(10-12-19)13-17(14-23)21(27)30-15(2)20(26)25-22(28)24-18-7-5-4-6-8-18/h9-13,15,18H,3-8H2,1-2H3,(H2,24,25,26,28)/b17-13+/t15-/m0/s1
InChIKeyTZIVFZQZKKRAIN-XOAFGZPJSA-N
XLogP3.08
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 7537668
[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 8558225
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712722
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 7537471
methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 3512526
(Z)-3-(4-butoxyphenyl)-2-cyano-N-cyclohexylprop-2-enamide
CID 19175534
[(1R)-1-cyanoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884672
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8578230
(2S)-2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]phenoxy]propanoic acid
CID 801668
(Z)-2-cyano-3-(4-ethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 19175082
2-cyano-N-cyclopentyl-3-(4-propoxyphenyl)prop-2-enamide
CID 5123323
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 3403635

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate (CID 7537646) is [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate is CCOc1ccc(/C=C(\C#N)C(=O)O[C@@H](C)C(=O)NC(=O)NC2CCCCC2)cc1.
What is the InChIKey of [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
The InChIKey is TZIVFZQZKKRAIN-XOAFGZPJSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-3-29-19-11-9-16(10-12-19)13-17(14-23)21(27)30-15(2)20(26)25-22(28)24-18-7-5-4-6-8-18/h9-13,15,18H,3-8H2,1-2H3,(H2,24,25,26,28)/b17-13+/t15-/m0/s1.
What are the key properties of [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate has a molecular weight of 413.47 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7537646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).