[(1S)-1-(3,4-dimethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] butanoate

C23H27NO5 — CID 138523246

IUPAC[(1S)-1-(3,4-dimethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] butanoate
SMILESCCCC(=O)O[C@H](CNC(=O)/C=C/c1ccccc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H27NO5/c1-4-8-23(26)29-21(18-12-13-19(27-2)20(15-18)28-3)16-24-22(25)14-11-17-9-6-5-7-10-17/h5-7,9-15,21H,4,8,16H2,1-3H3,(H,24,25)/b14-11+/t21-/m1/s1
InChIKeyZELGXZYKFYVORQ-QGFLDLQWSA-N
MW397.47 g/mol
LogP3.92
Rot. Bonds10

About [(1S)-1-(3,4-dimethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] butanoate

[(1S)-1-(3,4-dimethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] butanoate (PubChem CID 138523246) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is [(1S)-1-(3,4-dimethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] butanoate.

Molecular Properties

Compound Name[(1S)-1-(3,4-dimethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] butanoate
PubChem CID138523246
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name[(1S)-1-(3,4-dimethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] butanoate
SMILESCCCC(=O)O[C@H](CNC(=O)/C=C/c1ccccc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H27NO5/c1-4-8-23(26)29-21(18-12-13-19(27-2)20(15-18)28-3)16-24-22(25)14-11-17-9-6-5-7-10-17/h5-7,9-15,21H,4,8,16H2,1-3H3,(H,24,25)/b14-11+/t21-/m1/s1
InChIKeyZELGXZYKFYVORQ-QGFLDLQWSA-N
XLogP3.92
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.92
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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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3,4-dimethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] butanoate?
The IUPAC name of [(1S)-1-(3,4-dimethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] butanoate (CID 138523246) is [(1S)-1-(3,4-dimethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] butanoate.
What is the SMILES notation for [(1S)-1-(3,4-dimethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] butanoate?
The canonical SMILES for [(1S)-1-(3,4-dimethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] butanoate is CCCC(=O)O[C@H](CNC(=O)/C=C/c1ccccc1)c1ccc(OC)c(OC)c1.
What is the InChIKey of [(1S)-1-(3,4-dimethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] butanoate?
The InChIKey is ZELGXZYKFYVORQ-QGFLDLQWSA-N. The full InChI is InChI=1S/C23H27NO5/c1-4-8-23(26)29-21(18-12-13-19(27-2)20(15-18)28-3)16-24-22(25)14-11-17-9-6-5-7-10-17/h5-7,9-15,21H,4,8,16H2,1-3H3,(H,24,25)/b14-11+/t21-/m1/s1.
What are the key properties of [(1S)-1-(3,4-dimethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] butanoate?
[(1S)-1-(3,4-dimethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] butanoate has a molecular weight of 397.47 g/mol, XLogP of 3.92, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3,4-dimethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] butanoate is sourced from PubChem (CID 138523246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).