[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate

C22H25NO5 — CID 8665644

IUPAC[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@H](C)C(=O)NCCc2ccccc2)cc(OC)c1
InChIInChI=1S/C22H25NO5/c1-16(22(25)23-12-11-17-7-5-4-6-8-17)28-21(24)10-9-18-13-19(26-2)15-20(14-18)27-3/h4-10,13-16H,11-12H2,1-3H3,(H,23,25)/b10-9+/t16-/m1/s1
InChIKeyHQOKJBCIFFNDJI-ZNFPLGDCSA-N
MW383.44 g/mol
LogP3.01
Rot. Bonds9

About [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate

[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 8665644) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
PubChem CID8665644
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@H](C)C(=O)NCCc2ccccc2)cc(OC)c1
InChIInChI=1S/C22H25NO5/c1-16(22(25)23-12-11-17-7-5-4-6-8-17)28-21(24)10-9-18-13-19(26-2)15-20(14-18)27-3/h4-10,13-16H,11-12H2,1-3H3,(H,23,25)/b10-9+/t16-/m1/s1
InChIKeyHQOKJBCIFFNDJI-ZNFPLGDCSA-N
XLogP3.01
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
CID 9001192
[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665701
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7794034
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665170
2-(3-methoxyphenoxy)-N-(2-phenylethyl)propanamide
CID 19203903
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7795048
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665707
[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 55422546
[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(4-methoxyphenyl)propanoate
CID 8730993
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(4-methoxyphenyl)acetate
CID 46619885
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665239
[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 9065003

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate (CID 8665644) is [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)O[C@H](C)C(=O)NCCc2ccccc2)cc(OC)c1.
What is the InChIKey of [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is HQOKJBCIFFNDJI-ZNFPLGDCSA-N. The full InChI is InChI=1S/C22H25NO5/c1-16(22(25)23-12-11-17-7-5-4-6-8-17)28-21(24)10-9-18-13-19(26-2)15-20(14-18)27-3/h4-10,13-16H,11-12H2,1-3H3,(H,23,25)/b10-9+/t16-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 383.44 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8665644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).