[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate

C21H23NO4 — CID 7850662

IUPAC[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccccc1/C=C/C(=O)O[C@@H](C)C(=O)NCc1ccccc1
InChIInChI=1S/C21H23NO4/c1-3-25-19-12-8-7-11-18(19)13-14-20(23)26-16(2)21(24)22-15-17-9-5-4-6-10-17/h4-14,16H,3,15H2,1-2H3,(H,22,24)/b14-13+/t16-/m0/s1
InChIKeyCVORUOFUCHSSBP-VUSFMPOISA-N
MW353.42 g/mol
LogP3.35
Rot. Bonds8

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

[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate (PubChem CID 7850662) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
PubChem CID7850662
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccccc1/C=C/C(=O)O[C@@H](C)C(=O)NCc1ccccc1
InChIInChI=1S/C21H23NO4/c1-3-25-19-12-8-7-11-18(19)13-14-20(23)26-16(2)21(24)22-15-17-9-5-4-6-10-17/h4-14,16H,3,15H2,1-2H3,(H,22,24)/b14-13+/t16-/m0/s1
InChIKeyCVORUOFUCHSSBP-VUSFMPOISA-N
XLogP3.35
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.35
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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Related Compounds

[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 55322242
[1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 42986018
propan-2-yl 3-(2-ethoxyphenyl)prop-2-enoate
CID 77493840
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 46622786
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 8955686
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850747
[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 8938117
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 55322137
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850757
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850668
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 18285096
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7795048

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate (CID 7850662) is [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate is CCOc1ccccc1/C=C/C(=O)O[C@@H](C)C(=O)NCc1ccccc1.
What is the InChIKey of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?
The InChIKey is CVORUOFUCHSSBP-VUSFMPOISA-N. The full InChI is InChI=1S/C21H23NO4/c1-3-25-19-12-8-7-11-18(19)13-14-20(23)26-16(2)21(24)22-15-17-9-5-4-6-10-17/h4-14,16H,3,15H2,1-2H3,(H,22,24)/b14-13+/t16-/m0/s1.
What are the key properties of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate has a molecular weight of 353.42 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7850662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).